4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C33H40N2O5S — CID 135330456

About 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 135330456) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135330456
• Molecular Formula: C33H40N2O5S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.27
• IUPAC Name: 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(C(=O)O)CC3)c2)s1
• InChI: InChI=1S/C33H40N2O5S/c1-21-17-26(15-16-29(21)39-2)23-9-7-22(8-10-23)20-35(31(36)24-11-13-25(14-12-24)32(37)38)28-6-4-5-27(18-28)30-19-34-33(40-3)41-30/h4-6,15-19,22-25H,7-14,20H2,1-3H3,(H,37,38)
• InChIKey: DSPZSZBYTKYIOA-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 135330456) is 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)C3CCC(C(=O)O)CC3)c2)s1.

What is the InChIKey of 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is DSPZSZBYTKYIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-21-17-26(15-16-29(21)39-2)23-9-7-22(8-10-23)20-35(31(36)24-11-13-25(14-12-24)32(37)38)28-6-4-5-27(18-28)30-19-34-33(40-3)41-30/h4-6,15-19,22-25H,7-14,20H2,1-3H3,(H,37,38).

What are the key properties of 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 576.76 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135330456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).