4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine

C18H25N3S — CID 12045493

IUPAC4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine
SMILESc1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C18H25N3S/c1-2-5-16(6-3-1)15-17-7-12-21(13-8-17)11-4-14-22-18-19-9-10-20-18/h1-3,5-6,9-10,17H,4,7-8,11-15H2,(H,19,20)
InChIKeyWXLOSQFHJKGZSL-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.85
Rot. Bonds7

About 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine

4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine (PubChem CID 12045493) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine
PubChem CID12045493
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine
SMILESc1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C18H25N3S/c1-2-5-16(6-3-1)15-17-7-12-21(13-8-17)11-4-14-22-18-19-9-10-20-18/h1-3,5-6,9-10,17H,4,7-8,11-15H2,(H,19,20)
InChIKeyWXLOSQFHJKGZSL-UHFFFAOYSA-N
XLogP3.85
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine?
The IUPAC name of 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine (CID 12045493) is 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine?
The canonical SMILES for 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine is c1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine?
The InChIKey is WXLOSQFHJKGZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-2-5-16(6-3-1)15-17-7-12-21(13-8-17)11-4-14-22-18-19-9-10-20-18/h1-3,5-6,9-10,17H,4,7-8,11-15H2,(H,19,20).
What are the key properties of 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine?
4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine has a molecular weight of 315.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperidine is sourced from PubChem (CID 12045493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).