3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

C25H23F2NO2S — CID 66856266

IUPAC3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25?/m0/s1
InChIKeyLVNCTJXFLIVHHV-LFUZPPSTSA-N
MW439.53 g/mol
LogP7.07
Rot. Bonds6

About 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 66856266) has the molecular formula C25H23F2NO2S and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID66856266
Molecular FormulaC25H23F2NO2S
Molecular Weight439.53 g/mol
Exact Mass439.14
IUPAC Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25?/m0/s1
InChIKeyLVNCTJXFLIVHHV-LFUZPPSTSA-N
XLogP7.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-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

1'-[1-[4-(Trifluoromethyl)phenyl]ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 145989408
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 10695984
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
CID 19379397
benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 23372734
tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
CID 54250446
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109150
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109213
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one
CID 58109292
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109436
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109560
6-Allyl-3-((s)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one
CID 58109578
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109603

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 66856266) is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is C=CCC1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is LVNCTJXFLIVHHV-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 439.53 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 66856266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).