1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C17H23N3O2S — CID 2650081

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)[nH]c2c1
InChIInChI=1S/C17H23N3O2S/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-18-14-8-7-13(22-3)9-15(14)19-17/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,19)/t11-,12+
InChIKeyPOSZMVSRKJEPPH-TXEJJXNPSA-N
MW333.46 g/mol
LogP3.45
Rot. Bonds4

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2650081) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID2650081
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)[nH]c2c1
InChIInChI=1S/C17H23N3O2S/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-18-14-8-7-13(22-3)9-15(14)19-17/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,19)/t11-,12+
InChIKeyPOSZMVSRKJEPPH-TXEJJXNPSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2650081) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)[nH]c2c1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is POSZMVSRKJEPPH-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-5-4-6-12(2)20(11)16(21)10-23-17-18-14-8-7-13(22-3)9-15(14)19-17/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,19)/t11-,12+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 333.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2650081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).