2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

C20H25NO3S — CID 167665472

IUPAC2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCSc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1
InChIInChI=1S/C20H25NO3S/c1-25-17-4-2-14(3-5-17)15-6-8-21(9-7-15)19(23)16-10-20(11-16)12-18(22)24-13-20/h2-5,15-16H,6-13H2,1H3
InChIKeySOOUHXYRLCJLHW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.46
Rot. Bonds3

About 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167665472) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID167665472
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCSc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1
InChIInChI=1S/C20H25NO3S/c1-25-17-4-2-14(3-5-17)15-6-8-21(9-7-15)19(23)16-10-20(11-16)12-18(22)24-13-20/h2-5,15-16H,6-13H2,1H3
InChIKeySOOUHXYRLCJLHW-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one 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

2-[4-(4-methylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167608649
2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167645136
2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167671336
2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167710242
2-[(6R)-6-phenyl-2-azaspiro[3.4]octane-2-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163971145
2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167615221
2-[2-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163411888
2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163475194
2-[2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163887272
2-(1-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-6-oxaspiro[3.4]octan-7-one
CID 157084836
2-[4-(4-tert-butylphenyl)piperidine-1-carbonyl]spiro[3.4]octan-7-one
CID 167704899
2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167706662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167665472) is 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is CSc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is SOOUHXYRLCJLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-25-17-4-2-14(3-5-17)15-6-8-21(9-7-15)19(23)16-10-20(11-16)12-18(22)24-13-20/h2-5,15-16H,6-13H2,1H3.
What are the key properties of 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 359.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167665472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).