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

C24H25FN2OS — CID 91096956

IUPAC(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)CO1
InChIInChI=1S/C24H25FN2OS/c1-3-12-24(21-8-10-22(25)11-9-21)13-15-27(17-28-24)18(2)19-4-6-20(7-5-19)23-26-14-16-29-23/h3-11,14,16,18H,1,12-13,15,17H2,2H3/t18-,24+/m0/s1
InChIKeyALXUOAXDOGLYJK-MHECFPHRSA-N
MW408.54 g/mol
LogP6.16
Rot. Bonds6

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

(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane (PubChem CID 91096956) has the molecular formula C24H25FN2OS and a molecular weight of 408.54 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane
PubChem CID91096956
Molecular FormulaC24H25FN2OS
Molecular Weight408.54 g/mol
Exact Mass408.17
IUPAC Name(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane
SMILESC=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)CO1
InChIInChI=1S/C24H25FN2OS/c1-3-12-24(21-8-10-22(25)11-9-21)13-15-27(17-28-24)18(2)19-4-6-20(7-5-19)23-26-14-16-29-23/h3-11,14,16,18H,1,12-13,15,17H2,2H3/t18-,24+/m0/s1
InChIKeyALXUOAXDOGLYJK-MHECFPHRSA-N
XLogP6.16
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.16
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 (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane (CID 91096956) is (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3nccs3)cc2)CO1.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane?
The InChIKey is ALXUOAXDOGLYJK-MHECFPHRSA-N. The full InChI is InChI=1S/C24H25FN2OS/c1-3-12-24(21-8-10-22(25)11-9-21)13-15-27(17-28-24)18(2)19-4-6-20(7-5-19)23-26-14-16-29-23/h3-11,14,16,18H,1,12-13,15,17H2,2H3/t18-,24+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane?
(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane has a molecular weight of 408.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane is sourced from PubChem (CID 91096956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).