4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid

C31H30N2O3S — CID 23023955

IUPAC4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc(-c3ccc(NC(=O)c4ccc(C5CCCCC5)cc4)cc3)cs2)cc1
InChIInChI=1S/C31H30N2O3S/c34-30(25-13-11-23(12-14-25)22-4-2-1-3-5-22)32-27-17-15-24(16-18-27)28-20-37-29(33-28)19-8-21-6-9-26(10-7-21)31(35)36/h6-7,9-18,20,22H,1-5,8,19H2,(H,32,34)(H,35,36)
InChIKeyWLFWCACMYKDAKX-UHFFFAOYSA-N
MW510.66 g/mol
LogP7.59
Rot. Bonds8

About 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid

4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (PubChem CID 23023955) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
PubChem CID23023955
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Name4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc(-c3ccc(NC(=O)c4ccc(C5CCCCC5)cc4)cc3)cs2)cc1
InChIInChI=1S/C31H30N2O3S/c34-30(25-13-11-23(12-14-25)22-4-2-1-3-5-22)32-27-17-15-24(16-18-27)28-20-37-29(33-28)19-8-21-6-9-26(10-7-21)31(35)36/h6-7,9-18,20,22H,1-5,8,19H2,(H,32,34)(H,35,36)
InChIKeyWLFWCACMYKDAKX-UHFFFAOYSA-N
XLogP7.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-N-[4-[2-[2-(3-formylphenyl)ethyl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249348
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
4-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323
4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256814
N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 2498919
N-(4-cyclohexylphenyl)benzamide
CID 10333838
4-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152487
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 160564337
1-[4-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564297
N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 35619010
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 10239323
1-N-(4-cyclohexylphenyl)-4-N-(2H-tetrazol-5-yl)benzene-1,4-dicarboxamide
CID 22501855

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (CID 23023955) is 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2nc(-c3ccc(NC(=O)c4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.
What is the InChIKey of 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The InChIKey is WLFWCACMYKDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3S/c34-30(25-13-11-23(12-14-25)22-4-2-1-3-5-22)32-27-17-15-24(16-18-27)28-20-37-29(33-28)19-8-21-6-9-26(10-7-21)31(35)36/h6-7,9-18,20,22H,1-5,8,19H2,(H,32,34)(H,35,36).
What are the key properties of 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid has a molecular weight of 510.66 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 23023955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).