2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

C20H15ClN4OS2 — CID 86933073

About 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 86933073) has the molecular formula C20H15ClN4OS2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 86933073
• Molecular Formula: C20H15ClN4OS2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.04
• IUPAC Name: 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1nc(-c2ccncc2)cs1
• InChI: InChI=1S/C20H15ClN4OS2/c1-12(19-24-16(10-27-19)13-5-7-22-8-6-13)23-18(26)17-11-28-20(25-17)14-3-2-4-15(21)9-14/h2-12H,1H3,(H,23,26)
• InChIKey: IIKKNCRYBCFJLY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 86933073) is 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1nc(-c2ccncc2)cs1.

What is the InChIKey of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is IIKKNCRYBCFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS2/c1-12(19-24-16(10-27-19)13-5-7-22-8-6-13)23-18(26)17-11-28-20(25-17)14-3-2-4-15(21)9-14/h2-12H,1H3,(H,23,26).

What are the key properties of 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide?

2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86933073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).