3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine

C13H23N3S — CID 56919351

IUPAC3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C13H23N3S/c1-17-9-3-7-15-6-2-4-13(10-15)11-16-8-5-14-12-16/h5,8,12-13H,2-4,6-7,9-11H2,1H3
InChIKeyLYGVQMPJDSVBOM-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.35
Rot. Bonds6

About 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine

3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine (PubChem CID 56919351) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine
PubChem CID56919351
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C13H23N3S/c1-17-9-3-7-15-6-2-4-13(10-15)11-16-8-5-14-12-16/h5,8,12-13H,2-4,6-7,9-11H2,1H3
InChIKeyLYGVQMPJDSVBOM-UHFFFAOYSA-N
XLogP2.35
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine (CID 56919351) is 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine is CSCCCN1CCCC(Cn2ccnc2)C1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine?
The InChIKey is LYGVQMPJDSVBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-17-9-3-7-15-6-2-4-13(10-15)11-16-8-5-14-12-16/h5,8,12-13H,2-4,6-7,9-11H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine?
3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine has a molecular weight of 253.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-(3-methylsulfanylpropyl)piperidine is sourced from PubChem (CID 56919351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).