3716-0279 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

3716-0279 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
3716-0279 Screening compound: N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3716-0279
N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-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

3716-0279

Molecular Formula

C28H29N3O4S (C28 H29 N3 O4 S)

Compound Name

N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

N-(13-benzothiazol-2-yl)-4-(24-dimethoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(ccc(OC)c3)c3OC)C(Nc3nc(cccc4)c4s3)=O)=C2C1=O

InChI

InChI=1S/C28H29N3O4S/c1-15-23(26(33)31-27-30-18-8-6-7-9-22(18)36-27)24(17-11-10-16(34-4)12-21(17)35-5)25-19(29-15)13-28(2,3)14-20(25)32/h6-12,24,29H,13-14H2,1-5H3,(H,30,31,33)/t24-/m0/s1

InChI Key

XRJGFYOXKFFWIR-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD05151101

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.470

Distribution Coefficient, logD

3.417

Water Solubility, LogSw

-5.43

Polar Surface Area

71.948

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

0.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

3716-0279 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3716-0279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3716-0279?
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What is the minimum amount of 3716-0279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3716-0279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3716-0279
  • 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 3716-0279 available by request