C700-0095 Screening compound: (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-3,4-dihydro-2H-1,4-benzothiazin-3-one

C700-0095 Screening compound: (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-3,4-dihydro-2H-1,4-benzothiazin-3-one
C700-0095 Screening compound: (2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-3,4-dihydro-2H-1,4-benzothiazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0095
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-3,4-dihydro-2H-1,4-benzothiazin-3-one

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

C700-0095

Molecular Formula

C32H32N2O4S (C32 H32 N2 O4 S)

Compound Name

(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-3,4-dihydro-2H-1,4-benzothiazin-3-one

IUPAC name

(2Z)-4-[(25-dimethylphenyl)methyl]-2-[(4-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}phenyl)methylidene]-34-dihydro-2H-14-benzothiazin-3-one

SMILES

Cc1cc(CN(c(cccc2)c2S/C2=C\c(cc3)ccc3C(N(CC3)CCC33OCCO3)=O)C2=O)c(C)cc1

InChI

InChI=1S/C32H32N2O4S/c1-22-7-8-23(2)26(19-22)21-34-27-5-3-4-6-28(27)39-29(31(34)36)20-24-9-11-25(12-10-24)30(35)33-15-13-32(14-16-33)37-17-18-38-32/h3-12,19-20H,13-18,21H2,1-2H3

InChI Key

OTPMVQWNDQQUAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.665

Distribution Coefficient, logD

5.665

Water Solubility, LogSw

-5.41

Polar Surface Area

46.155

Acid Dissociation Constant (pKa)

26.58

Base Dissociation Constant (pKb)

-3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

C700-0095 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with C700-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0095?
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What is the minimum amount of C700-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0095
  • 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 C700-0095 available by request