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

C24H23FN2O2S — CID 66857482

IUPAC6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)C(=O)O1
InChIInChI=1S/C24H23FN2O2S/c1-3-12-24(20-8-10-21(25)11-9-20)13-15-27(23(28)29-24)17(2)18-4-6-19(7-5-18)22-26-14-16-30-22/h3-11,14,16-17H,1,12-13,15H2,2H3/t17-,24?/m0/s1
InChIKeyVXDACAAHICFJII-KEJDIYNNSA-N
MW422.53 g/mol
LogP6.32
Rot. Bonds6

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

6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857482) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66857482
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)C(=O)O1
InChIInChI=1S/C24H23FN2O2S/c1-3-12-24(20-8-10-21(25)11-9-20)13-15-27(23(28)29-24)17(2)18-4-6-19(7-5-18)22-26-14-16-30-22/h3-11,14,16-17H,1,12-13,15H2,2H3/t17-,24?/m0/s1
InChIKeyVXDACAAHICFJII-KEJDIYNNSA-N
XLogP6.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857482) is 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)C(=O)O1.
What is the InChIKey of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is VXDACAAHICFJII-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-3-12-24(20-8-10-21(25)11-9-20)13-15-27(23(28)29-24)17(2)18-4-6-19(7-5-18)22-26-14-16-30-22/h3-11,14,16-17H,1,12-13,15H2,2H3/t17-,24?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 422.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).