3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid

C19H25N3O3S — CID 124689393

IUPAC3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1CCC(=O)O
InChIInChI=1S/C19H25N3O3S/c1-26-13-17-20-15-7-2-3-8-16(15)22(17)12-18(23)21-11-5-4-6-14(21)9-10-19(24)25/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyLIVWHJSLZJEEEF-CQSZACIVSA-N
MW375.49 g/mol
LogP3.15
Rot. Bonds7

About 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid

3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124689393) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
PubChem CID124689393
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1CCC(=O)O
InChIInChI=1S/C19H25N3O3S/c1-26-13-17-20-15-7-2-3-8-16(15)22(17)12-18(23)21-11-5-4-6-14(21)9-10-19(24)25/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyLIVWHJSLZJEEEF-CQSZACIVSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 41169004
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
1-(2,5-dimethylmorpholin-4-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 53499270
1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 94183513
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
2-[2-(2-hydroxyethyl)benzimidazol-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 40823641
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid (CID 124689393) is 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid is CSCc1nc2ccccc2n1CC(=O)N1CCCC[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is LIVWHJSLZJEEEF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-26-13-17-20-15-7-2-3-8-16(15)22(17)12-18(23)21-11-5-4-6-14(21)9-10-19(24)25/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid?
3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124689393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).