C176-0077 Screening compound: 2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

C176-0077 Screening compound: 2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide
C176-0077 Screening compound: 2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C176-0077
2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

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

C176-0077

Molecular Formula

C22H21BrN2O5S2 (C22 H21 BrN2 O5 S2)

Compound Name

2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-{[4-(4-bromobenzenesulfonyl)-2-phenyl-13-oxazol-5-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide

SMILES

O=C(CSc(oc(-c1ccccc1)n1)c1S(c(cc1)ccc1Br)(=O)=O)NCC1OCCC1

InChI

InChI=1S/C22H21BrN2O5S2/c23-16-8-10-18(11-9-16)32(27,28)21-22(30-20(25-21)15-5-2-1-3-6-15)31-14-19(26)24-13-17-7-4-12-29-17/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,24,26)/t17-/m1/s1

InChI Key

HOVCFQHCLYCFIK-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD04459446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.032

Distribution Coefficient, logD

4.032

Water Solubility, LogSw

-4.11

Polar Surface Area

80.794

Acid Dissociation Constant (pKa)

14.39

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C176-0077 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C176-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C176-0077?
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What is the minimum amount of C176-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C176-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C176-0077
  • 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 C176-0077 available by request