8013-1629 Screening compound: 2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide

8013-1629 Screening compound: 2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
8013-1629 Screening compound: 2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1629
2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)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

8013-1629

Molecular Formula

C29H29N7O2S (C29 H29 N7 O2 S)

Compound Name

2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide

IUPAC name

2-{[4-cyclohexyl-5-(pyridin-3-yl)-4H-124-triazol-3-yl]sulfanyl}-N-(5-oxo-7-phenyl-5678-tetrahydroquinazolin-2-yl)acetamide

SMILES

O=C(CSc1nnc(-c2cnccc2)n1C1CCCCC1)Nc(nc1)nc(CC(C2)c3ccccc3)c1C2=O

InChI

InChI=1S/C29H29N7O2S/c37-25-15-21(19-8-3-1-4-9-19)14-24-23(25)17-31-28(32-24)33-26(38)18-39-29-35-34-27(20-10-7-13-30-16-20)36(29)22-11-5-2-6-12-22/h1,3-4,7-10,13,16-17,21-22H,2,5-6,11-12,14-15,18H2,(H,31,32,33,38)/t21-/m1/s1

InChI Key

MZHJYBXXAGHYNR-OAQYLSRUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.144

Distribution Coefficient, logD

4.033

Water Solubility, LogSw

-4.13

Polar Surface Area

91.838

Acid Dissociation Constant (pKa)

7.98

Base Dissociation Constant (pKb)

5.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.50

References: we are preparing a list of scientific research reports with 8013-1629 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1629
  • 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 8013-1629 available by request