4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid

C32H35N3O3S — CID 23023881

About 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid

4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid (PubChem CID 23023881) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid
• PubChem CID: 23023881
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid
• SMILES: CC(C)N(Cc1ccc(C(=O)O)cc1)c1nc(-c2ccc(OCc3cccc(N4CCCCC4)c3)cc2)cs1
• InChI: InChI=1S/C32H35N3O3S/c1-23(2)35(20-24-9-11-27(12-10-24)31(36)37)32-33-30(22-39-32)26-13-15-29(16-14-26)38-21-25-7-6-8-28(19-25)34-17-4-3-5-18-34/h6-16,19,22-23H,3-5,17-18,20-21H2,1-2H3,(H,36,37)
• InChIKey: VKOQXLYKGAKKKJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid (CID 23023881) is 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid is CC(C)N(Cc1ccc(C(=O)O)cc1)c1nc(-c2ccc(OCc3cccc(N4CCCCC4)c3)cc2)cs1.

What is the InChIKey of 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid?

The InChIKey is VKOQXLYKGAKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-23(2)35(20-24-9-11-27(12-10-24)31(36)37)32-33-30(22-39-32)26-13-15-29(16-14-26)38-21-25-7-6-8-28(19-25)34-17-4-3-5-18-34/h6-16,19,22-23H,3-5,17-18,20-21H2,1-2H3,(H,36,37).

What are the key properties of 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid?

4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid has a molecular weight of 541.72 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 23023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).