4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one

C20H22N2O2S — CID 11154785

IUPAC4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one
SMILESCSc1c(Cc2c(C3CCNCC3)o[nH]c2=O)ccc2ccccc12
InChIInChI=1S/C20H22N2O2S/c1-25-19-15(7-6-13-4-2-3-5-16(13)19)12-17-18(24-22-20(17)23)14-8-10-21-11-9-14/h2-7,14,21H,8-12H2,1H3,(H,22,23)
InChIKeyUNAIRJLGNKRPJM-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.90
Rot. Bonds4

About 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one

4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one (PubChem CID 11154785) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one
PubChem CID11154785
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one
SMILESCSc1c(Cc2c(C3CCNCC3)o[nH]c2=O)ccc2ccccc12
InChIInChI=1S/C20H22N2O2S/c1-25-19-15(7-6-13-4-2-3-5-16(13)19)12-17-18(24-22-20(17)23)14-8-10-21-11-9-14/h2-7,14,21H,8-12H2,1H3,(H,22,23)
InChIKeyUNAIRJLGNKRPJM-UHFFFAOYSA-N
XLogP3.90
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one 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-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one?
The IUPAC name of 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one (CID 11154785) is 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one.
What is the SMILES notation for 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one?
The canonical SMILES for 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one is CSc1c(Cc2c(C3CCNCC3)o[nH]c2=O)ccc2ccccc12.
What is the InChIKey of 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one?
The InChIKey is UNAIRJLGNKRPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-25-19-15(7-6-13-4-2-3-5-16(13)19)12-17-18(24-22-20(17)23)14-8-10-21-11-9-14/h2-7,14,21H,8-12H2,1H3,(H,22,23).
What are the key properties of 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one?
4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one has a molecular weight of 354.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylnaphthalen-2-yl)methyl]-5-piperidin-4-yl-1,2-oxazol-3-one is sourced from PubChem (CID 11154785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).