Y044-5005 Screening compound: (2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N~1~-[2-(1,4-thiazinan-4-ylsulfonyl)ethyl]butanamide

Y044-5005 Screening compound: (2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N~1~-[2-(1,4-thiazinan-4-ylsulfonyl)ethyl]butanamide
Y044-5005 Screening compound: (2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N~1~-[2-(1,4-thiazinan-4-ylsulfonyl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-5005
(2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N~1~-[2-(1,4-thiazinan-4-ylsulfonyl)ethyl]butanamide

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

Y044-5005

Molecular Formula

C15H25N3O3S3 (C15 H25 N3 O3 S3)

Compound Name

(2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N~1~-[2-(1,4-thiazinan-4-ylsulfonyl)ethyl]butanamide

IUPAC name

(2S)-4-(methylsulfanyl)-2-(1H-pyrrol-1-yl)-N-[2-(thiomorpholine-4-sulfonyl)ethyl]butanamide

SMILES

CSCCC(C(NCCS(N1CCSCC1)(=O)=O)=O)n1cccc1

InChI

InChI=1S/C15H25N3O3S3/c1-22-10-4-14(17-6-2-3-7-17)15(19)16-5-13-24(20,21)18-8-11-23-12-9-18/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,16,19)/t14-/m0/s1

InChI Key

UELGQVNHDLWJOV-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.869

Distribution Coefficient, logD

0.869

Water Solubility, LogSw

-1.69

Polar Surface Area

60.164

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

-0.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

References: we are preparing a list of scientific research reports with Y044-5005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-5005?
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What is the minimum amount of Y044-5005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-5005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-5005
  • 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 Y044-5005 available by request