D053-0444 Screening compound: 5-chloro-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

D053-0444 Screening compound: 5-chloro-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide
D053-0444 Screening compound: 5-chloro-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0444
5-chloro-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

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

D053-0444

Molecular Formula

C11H12ClN5O3S3 (C11 H12 ClN5 O3 S3)

Compound Name

5-chloro-N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

IUPAC name

5-chloro-N-[5-(methylsulfanyl)-134-thiadiazol-2-yl]-2-(propane-1-sulfonyl)pyrimidine-4-carboxamide

SMILES

CCCS(c(nc1)nc(C(Nc2nnc(SC)s2)=O)c1Cl)(=O)=O

InChI

InChI=1S/C11H12ClN5O3S3/c1-3-4-23(19,20)10-13-5-6(12)7(14-10)8(18)15-9-16-17-11(21-2)22-9/h5H,3-4H2,1-2H3,(H,15,16,18)

InChI Key

RQGXLJFWIGASEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06651346

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.9

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.834

Distribution Coefficient, logD

1.208

Water Solubility, LogSw

-3.47

Polar Surface Area

94.685

Acid Dissociation Constant (pKa)

5.78

Base Dissociation Constant (pKb)

-4.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

D053-0444 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D053-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0444?
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What is the minimum amount of D053-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0444
  • 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 D053-0444 available by request