2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

C23H27ClN4O3S — CID 42814212

About 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (PubChem CID 42814212) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42814212
• Molecular Formula: C23H27ClN4O3S
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(Cl)cc1Nc1nc(C(=O)N(CCC(=O)NCC(C)C)Cc2ccco2)cs1
• InChI: InChI=1S/C23H27ClN4O3S/c1-15(2)12-25-21(29)8-9-28(13-18-5-4-10-31-18)22(30)20-14-32-23(27-20)26-19-11-17(24)7-6-16(19)3/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: JGHMRPCUDXULNQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (CID 42814212) is 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is Cc1ccc(Cl)cc1Nc1nc(C(=O)N(CCC(=O)NCC(C)C)Cc2ccco2)cs1.

What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JGHMRPCUDXULNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-15(2)12-25-21(29)8-9-28(13-18-5-4-10-31-18)22(30)20-14-32-23(27-20)26-19-11-17(24)7-6-16(19)3/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,25,29)(H,26,27).

What are the key properties of 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methylanilino)-N-(furan-2-ylmethyl)-N-[3-(2-methylpropylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42814212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).