4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C29H30N2O3S2 — CID 59520221

About 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 59520221) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
• PubChem CID: 59520221
• Molecular Formula: C29H30N2O3S2
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
• SMILES: CC1CCC(Oc2ccc(-c3csc(N(Cc4ccc(C(=O)O)cc4)Cc4cccs4)n3)cc2)CC1
• InChI: InChI=1S/C29H30N2O3S2/c1-20-4-12-24(13-5-20)34-25-14-10-22(11-15-25)27-19-36-29(30-27)31(18-26-3-2-16-35-26)17-21-6-8-23(9-7-21)28(32)33/h2-3,6-11,14-16,19-20,24H,4-5,12-13,17-18H2,1H3,(H,32,33)
• InChIKey: BUEMEJCRDUXJGI-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 59520221) is 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is CC1CCC(Oc2ccc(-c3csc(N(Cc4ccc(C(=O)O)cc4)Cc4cccs4)n3)cc2)CC1.

What is the InChIKey of 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The InChIKey is BUEMEJCRDUXJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-20-4-12-24(13-5-20)34-25-14-10-22(11-15-25)27-19-36-29(30-27)31(18-26-3-2-16-35-26)17-21-6-8-23(9-7-21)28(32)33/h2-3,6-11,14-16,19-20,24H,4-5,12-13,17-18H2,1H3,(H,32,33).

What are the key properties of 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 518.70 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 59520221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).