4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid

C35H39N3O3S — CID 58655689

IUPAC4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc2c(c1)nc(-c1csc(COc3ccc(C(=O)O)cc3)n1)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C35H39N3O3S/c1-5-7-26(8-6-2)28-15-18-32-30(19-28)37-34(38(32)20-24-9-11-25(12-10-24)23(3)4)31-22-42-33(36-31)21-41-29-16-13-27(14-17-29)35(39)40/h9-19,22-23,26H,5-8,20-21H2,1-4H3,(H,39,40)
InChIKeyRQDXYBRVRJBINP-UHFFFAOYSA-N
MW581.78 g/mol
LogP9.29
Rot. Bonds13

About 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid

4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid (PubChem CID 58655689) has the molecular formula C35H39N3O3S and a molecular weight of 581.78 g/mol. Its IUPAC name is 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
PubChem CID58655689
Molecular FormulaC35H39N3O3S
Molecular Weight581.78 g/mol
Exact Mass581.27
IUPAC Name4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
SMILESCCCC(CCC)c1ccc2c(c1)nc(-c1csc(COc3ccc(C(=O)O)cc3)n1)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C35H39N3O3S/c1-5-7-26(8-6-2)28-15-18-32-30(19-28)37-34(38(32)20-24-9-11-25(12-10-24)23(3)4)31-22-42-33(36-31)21-41-29-16-13-27(14-17-29)35(39)40/h9-19,22-23,26H,5-8,20-21H2,1-4H3,(H,39,40)
InChIKeyRQDXYBRVRJBINP-UHFFFAOYSA-N
XLogP9.29
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 141099647
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584
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-[[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
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
N-ethyl-N-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42835464
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 15546114

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 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) is 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid is CCCC(CCC)c1ccc2c(c1)nc(-c1csc(COc3ccc(C(=O)O)cc3)n1)n2Cc1ccc(C(C)C)cc1.
What is the InChIKey of 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
The InChIKey is RQDXYBRVRJBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3S/c1-5-7-26(8-6-2)28-15-18-32-30(19-28)37-34(38(32)20-24-9-11-25(12-10-24)23(3)4)31-22-42-33(36-31)21-41-29-16-13-27(14-17-29)35(39)40/h9-19,22-23,26H,5-8,20-21H2,1-4H3,(H,39,40).
What are the key properties of 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid?
4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid has a molecular weight of 581.78 g/mol, XLogP of 9.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58655689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).