2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid

C19H25N3O3S — CID 69466089

IUPAC2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid
SMILESCCCC(=O)C(Sc1nc2ccccc2n1CC(=O)O)C1CCCNC1
InChIInChI=1S/C19H25N3O3S/c1-2-6-16(23)18(13-7-5-10-20-11-13)26-19-21-14-8-3-4-9-15(14)22(19)12-17(24)25/h3-4,8-9,13,18,20H,2,5-7,10-12H2,1H3,(H,24,25)
InChIKeyWGNHNNLLTDVZLE-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.95
Rot. Bonds8

About 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid

2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid (PubChem CID 69466089) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid
PubChem CID69466089
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid
SMILESCCCC(=O)C(Sc1nc2ccccc2n1CC(=O)O)C1CCCNC1
InChIInChI=1S/C19H25N3O3S/c1-2-6-16(23)18(13-7-5-10-20-11-13)26-19-21-14-8-3-4-9-15(14)22(19)12-17(24)25/h3-4,8-9,13,18,20H,2,5-7,10-12H2,1H3,(H,24,25)
InChIKeyWGNHNNLLTDVZLE-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
CID 69316959
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(2-piperidin-3-ylpropyl)-1-propylbenzimidazole
CID 81050071
tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
CID 69318913
N-(1-ethylbenzimidazol-2-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119678519
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119872621
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-[2-(cyclohexylamino)benzimidazol-1-yl]acetic acid
CID 43831374
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid (CID 69466089) is 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid is CCCC(=O)C(Sc1nc2ccccc2n1CC(=O)O)C1CCCNC1.
What is the InChIKey of 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid?
The InChIKey is WGNHNNLLTDVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-2-6-16(23)18(13-7-5-10-20-11-13)26-19-21-14-8-3-4-9-15(14)22(19)12-17(24)25/h3-4,8-9,13,18,20H,2,5-7,10-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid?
2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid has a molecular weight of 375.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69466089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).