5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid

C28H34N4O4S — CID 175619698

About 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid

5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 175619698) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid
• PubChem CID: 175619698
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid
• SMILES: COc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(N4CCCC(C)C4)c(C(=O)O)c3)n2)cc1
• InChI: InChI=1S/C28H34N4O4S/c1-18-6-5-13-32(16-18)23-12-7-19(14-22(23)25(33)34)15-29-26(35)31-27-30-24(17-37-27)28(2,3)20-8-10-21(36-4)11-9-20/h7-12,14,17-18H,5-6,13,15-16H2,1-4H3,(H,33,34)(H2,29,30,31,35)
• InChIKey: NCZYYPGRKRQNOY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid?

The IUPAC name of 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid (CID 175619698) is 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid.

What is the SMILES notation for 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid?

The canonical SMILES for 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid is COc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(N4CCCC(C)C4)c(C(=O)O)c3)n2)cc1.

What is the InChIKey of 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid?

The InChIKey is NCZYYPGRKRQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-18-6-5-13-32(16-18)23-12-7-19(14-22(23)25(33)34)15-29-26(35)31-27-30-24(17-37-27)28(2,3)20-8-10-21(36-4)11-9-20/h7-12,14,17-18H,5-6,13,15-16H2,1-4H3,(H,33,34)(H2,29,30,31,35).

What are the key properties of 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid?

5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 522.67 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 175619698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).