3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane

C26H29FN2OS — CID 90902257

IUPAC3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)CO1
InChIInChI=1S/C26H29FN2OS/c1-5-14-26(23-10-12-24(27)13-11-23)15-16-29(17-30-26)19(3)21-6-8-22(9-7-21)25-18(2)28-20(4)31-25/h5-13,19H,1,14-17H2,2-4H3
InChIKeySNGLNEKMUCRWIA-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.78
Rot. Bonds6

About 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane

3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane (PubChem CID 90902257) has the molecular formula C26H29FN2OS and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane.

Molecular Properties

Compound Name3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane
PubChem CID90902257
Molecular FormulaC26H29FN2OS
Molecular Weight436.60 g/mol
Exact Mass436.20
IUPAC Name3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)CO1
InChIInChI=1S/C26H29FN2OS/c1-5-14-26(23-10-12-24(27)13-11-23)15-16-29(17-30-26)19(3)21-6-8-22(9-7-21)25-18(2)28-20(4)31-25/h5-13,19H,1,14-17H2,2-4H3
InChIKeySNGLNEKMUCRWIA-UHFFFAOYSA-N
XLogP6.78
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.78
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 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?
The IUPAC name of 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane (CID 90902257) is 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane.
What is the SMILES notation for 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?
The canonical SMILES for 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)CO1.
What is the InChIKey of 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?
The InChIKey is SNGLNEKMUCRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2OS/c1-5-14-26(23-10-12-24(27)13-11-23)15-16-29(17-30-26)19(3)21-6-8-22(9-7-21)25-18(2)28-20(4)31-25/h5-13,19H,1,14-17H2,2-4H3.
What are the key properties of 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane?
3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane has a molecular weight of 436.60 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinane is sourced from PubChem (CID 90902257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).