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

C31H32N2O3S — CID 10239323

IUPAC4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1nc(-c2ccc(OCc3ccc(C4CCCCC4)cc3)cc2)cs1
InChIInChI=1S/C31H32N2O3S/c1-33(19-22-7-13-27(14-8-22)30(34)35)31-32-29(21-37-31)26-15-17-28(18-16-26)36-20-23-9-11-25(12-10-23)24-5-3-2-4-6-24/h7-18,21,24H,2-6,19-20H2,1H3,(H,34,35)
InChIKeyXZITZUUSIJGWOH-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.77
Rot. Bonds9

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

4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (PubChem CID 10239323) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
PubChem CID10239323
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1nc(-c2ccc(OCc3ccc(C4CCCCC4)cc3)cc2)cs1
InChIInChI=1S/C31H32N2O3S/c1-33(19-22-7-13-27(14-8-22)30(34)35)31-32-29(21-37-31)26-15-17-28(18-16-26)36-20-23-9-11-25(12-10-23)24-5-3-2-4-6-24/h7-18,21,24H,2-6,19-20H2,1H3,(H,34,35)
InChIKeyXZITZUUSIJGWOH-UHFFFAOYSA-N
XLogP7.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 23023872
1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23024086
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 159109586
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515
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
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
4-[[[4-[4-[(3-piperidin-1-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-propan-2-ylamino]methyl]benzoic acid
CID 23023881
sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 23719064
4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
CID 23024070

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (CID 10239323) is 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)c1nc(-c2ccc(OCc3ccc(C4CCCCC4)cc3)cc2)cs1.
What is the InChIKey of 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The InChIKey is XZITZUUSIJGWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-33(19-22-7-13-27(14-8-22)30(34)35)31-32-29(21-37-31)26-15-17-28(18-16-26)36-20-23-9-11-25(12-10-23)24-5-3-2-4-6-24/h7-18,21,24H,2-6,19-20H2,1H3,(H,34,35).
What are the key properties of 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid has a molecular weight of 512.68 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 10239323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).