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

C23H28N4OS — CID 55439171

IUPAC1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N4OS/c1-18-7-3-4-8-19(18)15-25-11-13-26(14-12-25)23(28)16-27-21-10-6-5-9-20(21)24-22(27)17-29-2/h3-10H,11-17H2,1-2H3
InChIKeyRHTIKIDMGJMJLH-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.55
Rot. Bonds6

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

1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 55439171) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
PubChem CID55439171
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C23H28N4OS/c1-18-7-3-4-8-19(18)15-25-11-13-26(14-12-25)23(28)16-27-21-10-6-5-9-20(21)24-22(27)17-29-2/h3-10H,11-17H2,1-2H3
InChIKeyRHTIKIDMGJMJLH-UHFFFAOYSA-N
XLogP3.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methylpropyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 134061307
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
1-(4-benzylpiperidin-1-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 32977619
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
(3R)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 99633817
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 36676558
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60525679
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 86944846

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (CID 55439171) is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is CSCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The InChIKey is RHTIKIDMGJMJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-18-7-3-4-8-19(18)15-25-11-13-26(14-12-25)23(28)16-27-21-10-6-5-9-20(21)24-22(27)17-29-2/h3-10H,11-17H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 55439171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).