2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C24H25ClN6O3S — CID 42769539

About 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42769539) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42769539
• Molecular Formula: C24H25ClN6O3S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.14
• IUPAC Name: 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCN(Cc1nc(C(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H25ClN6O3S/c1-34-13-12-31(24(33)28-20-7-5-19(25)6-8-20)16-22-29-21(17-35-22)23(32)30(11-3-9-26)15-18-4-2-10-27-14-18/h2,4-8,10,14,17H,3,11-13,15-16H2,1H3,(H,28,33)
• InChIKey: JLZSDSRBAFVVCC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42769539) is 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is COCCN(Cc1nc(C(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is JLZSDSRBAFVVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-34-13-12-31(24(33)28-20-7-5-19(25)6-8-20)16-22-29-21(17-35-22)23(32)30(11-3-9-26)15-18-4-2-10-27-14-18/h2,4-8,10,14,17H,3,11-13,15-16H2,1H3,(H,28,33).

What are the key properties of 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?

2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).