4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C18H22F2N2O3S — CID 25460957

IUPAC4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N2O3S/c1-12-18(13(2)25-21-12)26(23,24)22-9-3-4-15(11-22)6-5-14-7-8-16(19)17(20)10-14/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1
InChIKeyXQKDODMXVXHKOY-OAHLLOKOSA-N
MW384.45 g/mol
LogP3.60
Rot. Bonds5

About 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 25460957) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID25460957
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N2O3S/c1-12-18(13(2)25-21-12)26(23,24)22-9-3-4-15(11-22)6-5-14-7-8-16(19)17(20)10-14/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1
InChIKeyXQKDODMXVXHKOY-OAHLLOKOSA-N
XLogP3.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole 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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanol
CID 5185428
3-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 42522293
3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 45231607
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 55898022
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methyl]propan-2-amine
CID 63241787
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methyl]cyclopropanamine
CID 63878245
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45195580
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491
3,5-dimethyl-4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 131909529
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 24531918

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 25460957) is 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is XQKDODMXVXHKOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-12-18(13(2)25-21-12)26(23,24)22-9-3-4-15(11-22)6-5-14-7-8-16(19)17(20)10-14/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 384.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 25460957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).