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

C18H25N3OS — CID 122137072

IUPAC2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C18H25N3OS/c1-12-6-7-15-16(9-12)20-17(19-15)14-5-4-8-21(10-14)18(22)13(2)11-23-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,19,20)
InChIKeyQGRQFZKIOAEECB-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.58
Rot. Bonds4

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

2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 122137072) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID122137072
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCC(C)C(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C18H25N3OS/c1-12-6-7-15-16(9-12)20-17(19-15)14-5-4-8-21(10-14)18(22)13(2)11-23-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,19,20)
InChIKeyQGRQFZKIOAEECB-UHFFFAOYSA-N
XLogP3.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224
(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
(2S)-1-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-ol
CID 99851245
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
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
[(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
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 122137072) is 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCC(C)C(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is QGRQFZKIOAEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-6-7-15-16(9-12)20-17(19-15)14-5-4-8-21(10-14)18(22)13(2)11-23-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 331.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 122137072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).