2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride

C15H20ClN3O2S — CID 69316959

IUPAC2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1c(SCC2CCCNC2)nc2ccccc21
InChIInChI=1S/C15H19N3O2S.ClH/c19-14(20)9-18-13-6-2-1-5-12(13)17-15(18)21-10-11-4-3-7-16-8-11;/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20);1H
InChIKeyPYLWGQVIRWTQTJ-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride

2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride (PubChem CID 69316959) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
PubChem CID69316959
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1c(SCC2CCCNC2)nc2ccccc21
InChIInChI=1S/C15H19N3O2S.ClH/c19-14(20)9-18-13-6-2-1-5-12(13)17-15(18)21-10-11-4-3-7-16-8-11;/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20);1H
InChIKeyPYLWGQVIRWTQTJ-UHFFFAOYSA-N
XLogP2.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
CID 69318913
2-[2-(2-oxo-1-piperidin-3-ylpentyl)sulfanylbenzimidazol-1-yl]acetic acid
CID 69466089
2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11633638
2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69316236
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 71637072
2-ethyl-1-(piperidin-3-ylmethyl)benzimidazole
CID 63106528
2-[[(3R)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178445
3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 62848596
N,N-dimethyl-1-[1-(piperidin-3-ylmethyl)benzimidazol-2-yl]methanamine
CID 82311900
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride (CID 69316959) is 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride is Cl.O=C(O)Cn1c(SCC2CCCNC2)nc2ccccc21.
What is the InChIKey of 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride?
The InChIKey is PYLWGQVIRWTQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c19-14(20)9-18-13-6-2-1-5-12(13)17-15(18)21-10-11-4-3-7-16-8-11;/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20);1H.
What are the key properties of 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride?
2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 69316959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).