N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C28H32ClN3O4S — CID 3215419

About N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 3215419) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 3215419
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(OC)c(Cl)c2)cc1
• InChI: InChI=1S/C28H32ClN3O4S/c1-17-26(37-18(2)30-17)28(34)32(21-12-15-24(36-4)23(29)16-21)25(19-10-13-22(35-3)14-11-19)27(33)31-20-8-6-5-7-9-20/h10-16,20,25H,5-9H2,1-4H3,(H,31,33)
• InChIKey: WVPJIJSKIUFWMP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 3215419) is N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccc(OC)c(Cl)c2)cc1.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is WVPJIJSKIUFWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-17-26(37-18(2)30-17)28(34)32(21-12-15-24(36-4)23(29)16-21)25(19-10-13-22(35-3)14-11-19)27(33)31-20-8-6-5-7-9-20/h10-16,20,25H,5-9H2,1-4H3,(H,31,33).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?

N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 542.10 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3215419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).