5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide

C32H39N3O4S — CID 146501783

About 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide

5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 146501783) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 146501783
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnc(C(N)=O)s4)c3)CC2)cc1C
• InChI: InChI=1S/C32H39N3O4S/c1-20-16-24(12-15-28(20)39-2)22-8-6-21(7-9-22)19-35(32(38)23-10-13-27(36)14-11-23)26-5-3-4-25(17-26)29-18-34-31(40-29)30(33)37/h3-5,12,15-18,21-23,27,36H,6-11,13-14,19H2,1-2H3,(H2,33,37)
• InChIKey: NEAIWEXDDAONNQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 105.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide (CID 146501783) is 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnc(C(N)=O)s4)c3)CC2)cc1C.

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

The InChIKey is NEAIWEXDDAONNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-20-16-24(12-15-28(20)39-2)22-8-6-21(7-9-22)19-35(32(38)23-10-13-27(36)14-11-23)26-5-3-4-25(17-26)29-18-34-31(40-29)30(33)37/h3-5,12,15-18,21-23,27,36H,6-11,13-14,19H2,1-2H3,(H2,33,37).

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

5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-hydroxycyclohexanecarbonyl)-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 146501783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).