4-benzyl-1-(2-phenylethynylsulfanyl)piperidine

C20H21NS — CID 142999221

IUPAC4-benzyl-1-(2-phenylethynylsulfanyl)piperidine
SMILESC(#Cc1ccccc1)SN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21NS/c1-3-7-18(8-4-1)13-16-22-21-14-11-20(12-15-21)17-19-9-5-2-6-10-19/h1-10,20H,11-12,14-15,17H2
InChIKeyXKTIKUIQXNHZMI-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.60
Rot. Bonds3

About 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine

4-benzyl-1-(2-phenylethynylsulfanyl)piperidine (PubChem CID 142999221) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine.

Molecular Properties

Compound Name4-benzyl-1-(2-phenylethynylsulfanyl)piperidine
PubChem CID142999221
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC Name4-benzyl-1-(2-phenylethynylsulfanyl)piperidine
SMILESC(#Cc1ccccc1)SN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21NS/c1-3-7-18(8-4-1)13-16-22-21-14-11-20(12-15-21)17-19-9-5-2-6-10-19/h1-10,20H,11-12,14-15,17H2
InChIKeyXKTIKUIQXNHZMI-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine?
The IUPAC name of 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine (CID 142999221) is 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine.
What is the SMILES notation for 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine?
The canonical SMILES for 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine is C(#Cc1ccccc1)SN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine?
The InChIKey is XKTIKUIQXNHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NS/c1-3-7-18(8-4-1)13-16-22-21-14-11-20(12-15-21)17-19-9-5-2-6-10-19/h1-10,20H,11-12,14-15,17H2.
What are the key properties of 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine?
4-benzyl-1-(2-phenylethynylsulfanyl)piperidine has a molecular weight of 307.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2-phenylethynylsulfanyl)piperidine is sourced from PubChem (CID 142999221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).