SC45-1064 Screening compound: N~2~-[(5-benzyl-7-methyl-6-oxo-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl)methyl]-5-chloro-2-thiophenesulfonamide

SC45-1064 Screening compound: N~2~-[(5-benzyl-7-methyl-6-oxo-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl)methyl]-5-chloro-2-thiophenesulfonamide
SC45-1064 Screening compound: N~2~-[(5-benzyl-7-methyl-6-oxo-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl)methyl]-5-chloro-2-thiophenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SC45-1064
N~2~-[(5-benzyl-7-methyl-6-oxo-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl)methyl]-5-chloro-2-thiophenesulfonamide

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

SC45-1064

Molecular Formula

C18H18ClN5O3S2 (C18 H18 ClN5 O3 S2)

Compound Name

N~2~-[(5-benzyl-7-methyl-6-oxo-4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazin-3-yl)methyl]-5-chloro-2-thiophenesulfonamide

IUPAC name

N-({5-benzyl-7-methyl-6-oxo-4H5H6H7H-[123]triazolo[15-a]pyrazin-3-yl}methyl)-5-chlorothiophene-2-sulfonamide

SMILES

CC1n2nnc(CNS(c(s3)ccc3Cl)(=O)=O)c2CN(Cc2ccccc2)C1=O

InChI

InChI=1S/C18H18ClN5O3S2/c1-12-18(25)23(10-13-5-3-2-4-6-13)11-15-14(21-22-24(12)15)9-20-29(26,27)17-8-7-16(19)28-17/h2-8,12,20H,9-11H2,1H3/t12-/m0/s1

InChI Key

WYRQCWFPCKYSLG-LBPRGKRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.96

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.031

Distribution Coefficient, logD

1.954

Water Solubility, LogSw

-2.85

Polar Surface Area

85.720

Acid Dissociation Constant (pKa)

8.11

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.78

SC45-1064 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC45-1064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC45-1064?
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What is the minimum amount of SC45-1064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC45-1064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC45-1064
  • 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 SC45-1064 available by request