N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C27H33N3O3S — CID 55514974

About N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55514974) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 55514974
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(-c2nc(C)c(C(=O)Nc3ccccc3CN(C)C3CCCCC3)s2)cc1OC
• InChI: InChI=1S/C27H33N3O3S/c1-18-25(34-27(28-18)19-14-15-23(32-3)24(16-19)33-4)26(31)29-22-13-9-8-10-20(22)17-30(2)21-11-6-5-7-12-21/h8-10,13-16,21H,5-7,11-12,17H2,1-4H3,(H,29,31)
• InChIKey: QLPPEGBJVADSEJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55514974) is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)Nc3ccccc3CN(C)C3CCCCC3)s2)cc1OC.

What is the InChIKey of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is QLPPEGBJVADSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-18-25(34-27(28-18)19-14-15-23(32-3)24(16-19)33-4)26(31)29-22-13-9-8-10-20(22)17-30(2)21-11-6-5-7-12-21/h8-10,13-16,21H,5-7,11-12,17H2,1-4H3,(H,29,31).

What are the key properties of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55514974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).