1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone

C16H21N3OS — CID 47091224

IUPAC1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C16H21N3OS/c1-11-5-6-13-14(8-11)18-16(17-13)12-4-3-7-19(9-12)15(20)10-21-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyAIENJNXQHJLXBW-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.94
Rot. Bonds3

About 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 47091224) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID47091224
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C16H21N3OS/c1-11-5-6-13-14(8-11)18-16(17-13)12-4-3-7-19(9-12)15(20)10-21-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,18)
InChIKeyAIENJNXQHJLXBW-UHFFFAOYSA-N
XLogP2.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 122137072
(3S)-N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 7099391
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
(1,5-dimethylpyrazol-4-yl)-[(3S)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 97071724
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223968
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
(2S)-1-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-ol
CID 99851245
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 129428981
2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 97258168

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone (CID 47091224) is 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is AIENJNXQHJLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-5-6-13-14(8-11)18-16(17-13)12-4-3-7-19(9-12)15(20)10-21-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 303.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 47091224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).