1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C36H31FN4O4S — CID 142198395

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nsc(=O)[nH]3)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C36H31FN4O4S/c1-21-7-9-22(10-8-21)28-14-11-23(33-39-36(44)46-40-33)17-25(28)20-45-27-13-15-29(30(37)19-27)34-38-31-18-24(35(42)43)12-16-32(31)41(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,42,43)(H,39,40,44)
InChIKeyIAIIUAAHMKDVAT-UHFFFAOYSA-N
MW634.73 g/mol
LogP8.41
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 142198395) has the molecular formula C36H31FN4O4S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID142198395
Molecular FormulaC36H31FN4O4S
Molecular Weight634.73 g/mol
Exact Mass634.21
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nsc(=O)[nH]3)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1
InChIInChI=1S/C36H31FN4O4S/c1-21-7-9-22(10-8-21)28-14-11-23(33-39-36(44)46-40-33)17-25(28)20-45-27-13-15-29(30(37)19-27)34-38-31-18-24(35(42)43)12-16-32(31)41(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,42,43)(H,39,40,44)
InChIKeyIAIIUAAHMKDVAT-UHFFFAOYSA-N
XLogP8.41
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 142198395) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is Cc1ccc(-c2ccc(-c3nsc(=O)[nH]3)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is IAIIUAAHMKDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O4S/c1-21-7-9-22(10-8-21)28-14-11-23(33-39-36(44)46-40-33)17-25(28)20-45-27-13-15-29(30(37)19-27)34-38-31-18-24(35(42)43)12-16-32(31)41(34)26-5-3-2-4-6-26/h7-19,26H,2-6,20H2,1H3,(H,42,43)(H,39,40,44).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 634.73 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142198395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).