2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

C18H27ClN4OS — CID 119543817

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C18H26N4OS.ClH/c1-13(18-20-15-5-3-4-6-16(15)21-18)24-12-17(23)22-9-7-14(8-10-22)11-19-2;/h3-6,13-14,19H,7-12H2,1-2H3,(H,20,21);1H
InChIKeyKUIGKWGMLLSSEL-UHFFFAOYSA-N
MW382.96 g/mol
LogP3.24
Rot. Bonds6

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119543817) has the molecular formula C18H27ClN4OS and a molecular weight of 382.96 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119543817
Molecular FormulaC18H27ClN4OS
Molecular Weight382.96 g/mol
Exact Mass382.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C18H26N4OS.ClH/c1-13(18-20-15-5-3-4-6-16(15)21-18)24-12-17(23)22-9-7-14(8-10-22)11-19-2;/h3-6,13-14,19H,7-12H2,1-2H3,(H,20,21);1H
InChIKeyKUIGKWGMLLSSEL-UHFFFAOYSA-N
XLogP3.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539486
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769650
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971206
(3S,4S)-1-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112540
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 112769978
1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41282914
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide
CID 25350346

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119543817) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is CNCC1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1.Cl.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is KUIGKWGMLLSSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.ClH/c1-13(18-20-15-5-3-4-6-16(15)21-18)24-12-17(23)22-9-7-14(8-10-22)11-19-2;/h3-6,13-14,19H,7-12H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 382.96 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119543817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).