N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

C25H23ClN4O3S — CID 46136575

About N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (PubChem CID 46136575) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46136575
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2Cl)n1)NCc1ccco1
• InChI: InChI=1S/C25H23ClN4O3S/c26-20-10-4-5-11-21(20)28-25-29-22(17-34-25)24(32)30(16-18-7-2-1-3-8-18)13-12-23(31)27-15-19-9-6-14-33-19/h1-11,14,17H,12-13,15-16H2,(H,27,31)(H,28,29)
• InChIKey: UFXOJWCIHIPWJY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (CID 46136575) is N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is O=C(CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2Cl)n1)NCc1ccco1.

What is the InChIKey of N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UFXOJWCIHIPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-20-10-4-5-11-21(20)28-25-29-22(17-34-25)24(32)30(16-18-7-2-1-3-8-18)13-12-23(31)27-15-19-9-6-14-33-19/h1-11,14,17H,12-13,15-16H2,(H,27,31)(H,28,29).

What are the key properties of N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).