1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

C19H28N4OS — CID 134061307

IUPAC1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C19H28N4OS/c1-15(2)12-21-8-10-22(11-9-21)19(24)13-23-17-7-5-4-6-16(17)20-18(23)14-25-3/h4-7,15H,8-14H2,1-3H3
InChIKeyTWBRJFGYHQTGQG-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 134061307) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
PubChem CID134061307
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C19H28N4OS/c1-15(2)12-21-8-10-22(11-9-21)19(24)13-23-17-7-5-4-6-16(17)20-18(23)14-25-3/h4-7,15H,8-14H2,1-3H3
InChIKeyTWBRJFGYHQTGQG-UHFFFAOYSA-N
XLogP2.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
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-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 55439171
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
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-[4-(2-hydroxypropyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 154740262
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 36676558
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 86944846
1-(2,5-dimethylmorpholin-4-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 53499270

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (CID 134061307) is 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is CSCc1nc2ccccc2n1CC(=O)N1CCN(CC(C)C)CC1.
What is the InChIKey of 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The InChIKey is TWBRJFGYHQTGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-15(2)12-21-8-10-22(11-9-21)19(24)13-23-17-7-5-4-6-16(17)20-18(23)14-25-3/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 360.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 134061307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).