1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine

C12H21N3O2S — CID 77080723

IUPAC1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine
SMILESCn1cncc1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C12H21N3O2S/c1-14-10-13-6-12(14)8-15-5-3-4-11(7-15)9-18(2,16)17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyHGAMUXDDAKJTPH-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.68
Rot. Bonds4

About 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine

1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine (PubChem CID 77080723) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine
PubChem CID77080723
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine
SMILESCn1cncc1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C12H21N3O2S/c1-14-10-13-6-12(14)8-15-5-3-4-11(7-15)9-18(2,16)17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyHGAMUXDDAKJTPH-UHFFFAOYSA-N
XLogP0.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine (CID 77080723) is 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine is Cn1cncc1CN1CCCC(CS(C)(=O)=O)C1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The InChIKey is HGAMUXDDAKJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-14-10-13-6-12(14)8-15-5-3-4-11(7-15)9-18(2,16)17/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine has a molecular weight of 271.39 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-3-(methylsulfonylmethyl)piperidine is sourced from PubChem (CID 77080723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).