C648-0068 Screening compound: ethyl 1-{1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate

C648-0068 Screening compound: ethyl 1-{1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate
C648-0068 Screening compound: ethyl 1-{1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C648-0068
ethyl 1-{1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C648-0068

Molecular Formula

C22H29N3O7S (C22 H29 N3 O7 S)

Compound Name

ethyl 1-{1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate

IUPAC name

ethyl 1-{1-[(3-methyl-2-oxo-23-dihydro-13-benzoxazol-6-yl)sulfonyl]piperidine-3-carbonyl}piperidine-4-carboxylate

SMILES

CCOC(C(CC1)CCN1C(C(CCC1)CN1S(c(cc1)cc(O2)c1N(C)C2=O)(=O)=O)=O)=O

InChI

InChI=1S/C22H29N3O7S/c1-3-31-21(27)15-8-11-24(12-9-15)20(26)16-5-4-10-25(14-16)33(29,30)17-6-7-18-19(13-17)32-22(28)23(18)2/h6-7,13,15-16H,3-5,8-12,14H2,1-2H3/t16-/m0/s1

InChI Key

KYEAWXIUOSWVJF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14779126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.55

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.457

Distribution Coefficient, logD

1.457

Water Solubility, LogSw

-2.58

Polar Surface Area

92.151

Acid Dissociation Constant (pKa)

22.98

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.10

C648-0068 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C648-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C648-0068?
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What is the minimum amount of C648-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C648-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C648-0068
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C648-0068 available by request