2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride

C15H22Cl2N4OS — CID 119400771

IUPAC2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20N4OS.2ClH/c1-21-11-14-17-12-4-2-3-5-13(12)19(14)10-15(20)18-8-6-16-7-9-18;;/h2-5,16H,6-11H2,1H3;2*1H
InChIKeyVYQSGMPUGNVEQN-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.17
Rot. Bonds4

About 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride

2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride (PubChem CID 119400771) has the molecular formula C15H22Cl2N4OS and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
PubChem CID119400771
Molecular FormulaC15H22Cl2N4OS
Molecular Weight377.34 g/mol
Exact Mass376.09
IUPAC Name2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20N4OS.2ClH/c1-21-11-14-17-12-4-2-3-5-13(12)19(14)10-15(20)18-8-6-16-7-9-18;;/h2-5,16H,6-11H2,1H3;2*1H
InChIKeyVYQSGMPUGNVEQN-UHFFFAOYSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 134061307
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 55439171
N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-piperidin-4-ylacetamide;dihydrochloride
CID 119441759
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 120736162
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 120890378
1-(2,5-dimethylmorpholin-4-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 53499270

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride (CID 119400771) is 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride is CSCc1nc2ccccc2n1CC(=O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The InChIKey is VYQSGMPUGNVEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.2ClH/c1-21-11-14-17-12-4-2-3-5-13(12)19(14)10-15(20)18-8-6-16-7-9-18;;/h2-5,16H,6-11H2,1H3;2*1H.
What are the key properties of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride has a molecular weight of 377.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 119400771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).