4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine

C25H32N2OS — CID 145323061

IUPAC4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine
SMILESC=C(C)c1ccc(N2CCC(CC3CN(S(=O)c4ccccc4)C3)CC2)cc1C
InChIInChI=1S/C25H32N2OS/c1-19(2)25-10-9-23(15-20(25)3)26-13-11-21(12-14-26)16-22-17-27(18-22)29(28)24-7-5-4-6-8-24/h4-10,15,21-22H,1,11-14,16-18H2,2-3H3
InChIKeyURBXPWBBTVPMCR-UHFFFAOYSA-N
MW408.61 g/mol
LogP5.29
Rot. Bonds6

About 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine

4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine (PubChem CID 145323061) has the molecular formula C25H32N2OS and a molecular weight of 408.61 g/mol. Its IUPAC name is 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine.

Molecular Properties

Compound Name4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine
PubChem CID145323061
Molecular FormulaC25H32N2OS
Molecular Weight408.61 g/mol
Exact Mass408.22
IUPAC Name4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine
SMILESC=C(C)c1ccc(N2CCC(CC3CN(S(=O)c4ccccc4)C3)CC2)cc1C
InChIInChI=1S/C25H32N2OS/c1-19(2)25-10-9-23(15-20(25)3)26-13-11-21(12-14-26)16-22-17-27(18-22)29(28)24-7-5-4-6-8-24/h4-10,15,21-22H,1,11-14,16-18H2,2-3H3
InChIKeyURBXPWBBTVPMCR-UHFFFAOYSA-N
XLogP5.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)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-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine?
The IUPAC name of 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine (CID 145323061) is 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine.
What is the SMILES notation for 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine?
The canonical SMILES for 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine is C=C(C)c1ccc(N2CCC(CC3CN(S(=O)c4ccccc4)C3)CC2)cc1C.
What is the InChIKey of 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine?
The InChIKey is URBXPWBBTVPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS/c1-19(2)25-10-9-23(15-20(25)3)26-13-11-21(12-14-26)16-22-17-27(18-22)29(28)24-7-5-4-6-8-24/h4-10,15,21-22H,1,11-14,16-18H2,2-3H3.
What are the key properties of 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine?
4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine has a molecular weight of 408.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfinyl)azetidin-3-yl]methyl]-1-(3-methyl-4-prop-1-en-2-ylphenyl)piperidine is sourced from PubChem (CID 145323061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).