1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C19H21N3O2S — CID 90087537

IUPAC1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CCCCC1n1c(Cc2cncs2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H21N3O2S/c1-12-4-2-3-5-16(12)22-17-7-6-13(19(23)24)8-15(17)21-18(22)9-14-10-20-11-25-14/h6-8,10-12,16H,2-5,9H2,1H3,(H,23,24)/t12-,16?/m1/s1
InChIKeyGOKCNSJDXGRMPJ-ZGTOLYCTSA-N
MW355.46 g/mol
LogP4.53
Rot. Bonds4

About 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid

1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 90087537) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID90087537
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CCCCC1n1c(Cc2cncs2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C19H21N3O2S/c1-12-4-2-3-5-16(12)22-17-7-6-13(19(23)24)8-15(17)21-18(22)9-14-10-20-11-25-14/h6-8,10-12,16H,2-5,9H2,1H3,(H,23,24)/t12-,16?/m1/s1
InChIKeyGOKCNSJDXGRMPJ-ZGTOLYCTSA-N
XLogP4.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 90087360
1-[2-[1-[(1R,2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 158600777
3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087356
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087655
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 123808749
(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 90087663
3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 126515254
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid
CID 141395937
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 90079576
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 90087537) is 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is C[C@@H]1CCCCC1n1c(Cc2cncs2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GOKCNSJDXGRMPJ-ZGTOLYCTSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-4-2-3-5-16(12)22-17-7-6-13(19(23)24)8-15(17)21-18(22)9-14-10-20-11-25-14/h6-8,10-12,16H,2-5,9H2,1H3,(H,23,24)/t12-,16?/m1/s1.
What are the key properties of 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90087537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).