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

C29H35N3O4S — CID 25315394

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

N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 25315394) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 25315394
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(CN(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H35N3O4S/c1-19-27(37-20(2)30-19)29(34)32(18-21-10-14-24(35-3)15-11-21)26(22-12-16-25(36-4)17-13-22)28(33)31-23-8-6-5-7-9-23/h10-17,23,26H,5-9,18H2,1-4H3,(H,31,33)/t26-/m0/s1
• InChIKey: INLGAGTWSAYBBT-SANMLTNESA-N
• XLogP: 5.61
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 25315394) is N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(CN(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1.

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

The InChIKey is INLGAGTWSAYBBT-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-19-27(37-20(2)30-19)29(34)32(18-21-10-14-24(35-3)15-11-21)26(22-12-16-25(36-4)17-13-22)28(33)31-23-8-6-5-7-9-23/h10-17,23,26H,5-9,18H2,1-4H3,(H,31,33)/t26-/m0/s1.

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

N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25315394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).