3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one

C21H23ClN2O3S — CID 57170455

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1S(=O)CCN1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3S/c22-18-7-5-16(6-8-18)15-17-9-11-23(12-10-17)13-14-28(26)24-19-3-1-2-4-20(19)27-21(24)25/h1-8,17H,9-15H2
InChIKeyZJTCUZTWRNSABQ-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one

3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one (PubChem CID 57170455) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one
PubChem CID57170455
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1S(=O)CCN1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3S/c22-18-7-5-16(6-8-18)15-17-9-11-23(12-10-17)13-14-28(26)24-19-3-1-2-4-20(19)27-21(24)25/h1-8,17H,9-15H2
InChIKeyZJTCUZTWRNSABQ-UHFFFAOYSA-N
XLogP3.71
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-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

3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42934146
5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole
CID 110170884
1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
CID 10682872
5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole;hydrochloride
CID 110170883
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 7911113
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
3-[(4-chlorophenyl)methyl]-1-methylpyrrolidine
CID 70566660
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
3-[(4-benzylpiperidin-1-yl)methyl]-1,2-dimethylquinolin-4-one
CID 23768353
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2086252

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one (CID 57170455) is 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1S(=O)CCN1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one?
The InChIKey is ZJTCUZTWRNSABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c22-18-7-5-16(6-8-18)15-17-9-11-23(12-10-17)13-14-28(26)24-19-3-1-2-4-20(19)27-21(24)25/h1-8,17H,9-15H2.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one?
3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one has a molecular weight of 418.95 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 57170455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).