2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

C24H22ClN5O3S — CID 46136585

About 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 46136585) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46136585
• Molecular Formula: C24H22ClN5O3S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.11
• IUPAC Name: 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(CCN(Cc1ccco1)C(=O)c1csc(Nc2ccccc2Cl)n1)NCc1ccccn1
• InChI: InChI=1S/C24H22ClN5O3S/c25-19-8-1-2-9-20(19)28-24-29-21(16-34-24)23(32)30(15-18-7-5-13-33-18)12-10-22(31)27-14-17-6-3-4-11-26-17/h1-9,11,13,16H,10,12,14-15H2,(H,27,31)(H,28,29)
• InChIKey: HCMVAGUSWNMVNW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (CID 46136585) is 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is O=C(CCN(Cc1ccco1)C(=O)c1csc(Nc2ccccc2Cl)n1)NCc1ccccn1.

What is the InChIKey of 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is HCMVAGUSWNMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c25-19-8-1-2-9-20(19)28-24-29-21(16-34-24)23(32)30(15-18-7-5-13-33-18)12-10-22(31)27-14-17-6-3-4-11-26-17/h1-9,11,13,16H,10,12,14-15H2,(H,27,31)(H,28,29).

What are the key properties of 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloroanilino)-N-(furan-2-ylmethyl)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).