2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid

C18H21N5O3S — CID 120696565

IUPAC2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C18H21N5O3S/c1-18(2,17(25)26)23-9-12(8-19-23)20-16(24)10-22-14-7-5-4-6-13(14)21-15(22)11-27-3/h4-9H,10-11H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyPEZGCCCVKDGPBM-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.55
Rot. Bonds7

About 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696565) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696565
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C18H21N5O3S/c1-18(2,17(25)26)23-9-12(8-19-23)20-16(24)10-22-14-7-5-4-6-13(14)21-15(22)11-27-3/h4-9H,10-11H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyPEZGCCCVKDGPBM-UHFFFAOYSA-N
XLogP2.55
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
N,N-dimethyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 33366215
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864
N,N-diethyl-4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 17467311
N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 36676558
N-(2-chloro-4-methylphenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097747
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55532655
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47016427
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid (CID 120696565) is 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid is CSCc1nc2ccccc2n1CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is PEZGCCCVKDGPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-18(2,17(25)26)23-9-12(8-19-23)20-16(24)10-22-14-7-5-4-6-13(14)21-15(22)11-27-3/h4-9H,10-11H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 387.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).