L996-0561 Screening compound: 4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

L996-0561 Screening compound: 4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
L996-0561 Screening compound: 4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound L996-0561
4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,3-thiazole-5-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

L996-0561

Molecular Formula

C23H29N3O4S (C23 H29 N3 O4 S)

Compound Name

4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

IUPAC name

4-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-[(345-triethoxyphenyl)methyl]-13-thiazole-5-carboxamide

SMILES

CCOc1cc(CNC(c2c(C)nc(-c3cccn3C)s2)=O)cc(OCC)c1OCC

InChI

InChI=1S/C23H29N3O4S/c1-6-28-18-12-16(13-19(29-7-2)20(18)30-8-3)14-24-22(27)21-15(4)25-23(31-21)17-10-9-11-26(17)5/h9-13H,6-8,14H2,1-5H3,(H,24,27)

InChI Key

AGLWIQBUTZWENM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15138468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.671

Distribution Coefficient, logD

4.671

Water Solubility, LogSw

-4.37

Polar Surface Area

59.097

Acid Dissociation Constant (pKa)

13.95

Base Dissociation Constant (pKb)

1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

L996-0561 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 L996-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L996-0561?
Check Price and Availability of L996-0561, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of L996-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L996-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L996-0561
  • 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 L996-0561 available by request