methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate

C23H29NO2S — CID 18722877

IUPACmethyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(CCCSc2ccccc2)CCCN(C)C1c1ccccc1
InChIInChI=1S/C23H29NO2S/c1-24-17-9-15-23(22(25)26-2,21(24)19-11-5-3-6-12-19)16-10-18-27-20-13-7-4-8-14-20/h3-8,11-14,21H,9-10,15-18H2,1-2H3
InChIKeyPYUGMCUKBKPPOE-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.19
Rot. Bonds7

About methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate

methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate (PubChem CID 18722877) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate
PubChem CID18722877
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Namemethyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate
SMILESCOC(=O)C1(CCCSc2ccccc2)CCCN(C)C1c1ccccc1
InChIInChI=1S/C23H29NO2S/c1-24-17-9-15-23(22(25)26-2,21(24)19-11-5-3-6-12-19)16-10-18-27-20-13-7-4-8-14-20/h3-8,11-14,21H,9-10,15-18H2,1-2H3
InChIKeyPYUGMCUKBKPPOE-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
1-(2-methoxyethyl)-N-[(1-methyl-2-phenylpiperidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 75380688
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 101363936
ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102154734
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-[[2-(methoxymethyl)phenyl]methyl]-3-(3-phenylsulfanylpropyl)urea
CID 33389163
methyl 1-phenyl-2-(piperidin-1-ylmethyl)cyclobutane-1-carboxylate
CID 70277896
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate (CID 18722877) is methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate is COC(=O)C1(CCCSc2ccccc2)CCCN(C)C1c1ccccc1.
What is the InChIKey of methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate?
The InChIKey is PYUGMCUKBKPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-24-17-9-15-23(22(25)26-2,21(24)19-11-5-3-6-12-19)16-10-18-27-20-13-7-4-8-14-20/h3-8,11-14,21H,9-10,15-18H2,1-2H3.
What are the key properties of methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate?
methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate has a molecular weight of 383.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-phenyl-3-(3-phenylsulfanylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 18722877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).