4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride

C30H32ClN3O2S — CID 69498146

About 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride

4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride (PubChem CID 69498146) has the molecular formula C30H32ClN3O2S and a molecular weight of 534.13 g/mol. Its IUPAC name is 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
• PubChem CID: 69498146
• Molecular Formula: C30H32ClN3O2S
• Molecular Weight: 534.13 g/mol
• Exact Mass: 533.19
• IUPAC Name: 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
• SMILES: CN(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.Cl
• InChI: InChI=1S/C30H31N3O2S.ClH/c1-33(27-17-13-25(14-18-27)29(34)35)30-32-28(20-36-30)24-11-15-26(16-12-24)31-19-21-7-9-23(10-8-21)22-5-3-2-4-6-22;/h7-18,20,22,31H,2-6,19H2,1H3,(H,34,35);1H
• InChIKey: OMRUQOZKSBIODZ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.13
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride?

The IUPAC name of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride (CID 69498146) is 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride is CN(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.Cl.

What is the InChIKey of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride?

The InChIKey is OMRUQOZKSBIODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S.ClH/c1-33(27-17-13-25(14-18-27)29(34)35)30-32-28(20-36-30)24-11-15-26(16-12-24)31-19-21-7-9-23(10-8-21)22-5-3-2-4-6-22;/h7-18,20,22,31H,2-6,19H2,1H3,(H,34,35);1H.

What are the key properties of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride?

4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride has a molecular weight of 534.13 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 69498146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).