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

C36H42N2O3S — CID 58655640

IUPAC4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCC(c5ccc(C(=O)O)cc5)CC4)n3)cc2)cc1
InChIInChI=1S/C36H42N2O3S/c1-3-5-27(6-4-2)28-9-7-26(8-10-28)24-41-33-17-15-31(16-18-33)34-25-42-35(37-34)23-38-21-19-30(20-22-38)29-11-13-32(14-12-29)36(39)40/h7-18,25,27,30H,3-6,19-24H2,1-2H3,(H,39,40)
InChIKeyZDQCZWNSTDAFAL-UHFFFAOYSA-N
MW582.81 g/mol
LogP9.15
Rot. Bonds13

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

4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid (PubChem CID 58655640) has the molecular formula C36H42N2O3S and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
PubChem CID58655640
Molecular FormulaC36H42N2O3S
Molecular Weight582.81 g/mol
Exact Mass582.29
IUPAC Name4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCC(c5ccc(C(=O)O)cc5)CC4)n3)cc2)cc1
InChIInChI=1S/C36H42N2O3S/c1-3-5-27(6-4-2)28-9-7-26(8-10-28)24-41-33-17-15-31(16-18-33)34-25-42-35(37-34)23-38-21-19-30(20-22-38)29-11-13-32(14-12-29)36(39)40/h7-18,25,27,30H,3-6,19-24H2,1-2H3,(H,39,40)
InChIKeyZDQCZWNSTDAFAL-UHFFFAOYSA-N
XLogP9.15
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 10239323
4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655689
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
CID 161324765
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 23023955

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid (CID 58655640) is 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CN4CCC(c5ccc(C(=O)O)cc5)CC4)n3)cc2)cc1.
What is the InChIKey of 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid?
The InChIKey is ZDQCZWNSTDAFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-3-5-27(6-4-2)28-9-7-26(8-10-28)24-41-33-17-15-31(16-18-33)34-25-42-35(37-34)23-38-21-19-30(20-22-38)29-11-13-32(14-12-29)36(39)40/h7-18,25,27,30H,3-6,19-24H2,1-2H3,(H,39,40).
What are the key properties of 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid?
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid has a molecular weight of 582.81 g/mol, XLogP of 9.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 58655640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).