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

C26H27FN2O2S — CID 87550407

IUPAC3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)C(=O)O1
InChIInChI=1S/C26H27FN2O2S/c1-5-14-26(22-10-12-23(27)13-11-22)15-16-29(25(30)31-26)18(3)20-6-8-21(9-7-20)24-17(2)28-19(4)32-24/h5-13,18H,1,14-16H2,2-4H3
InChIKeyUWMSFLKZKPLFMH-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.94
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-oxazinan-2-one

3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 87550407) has the molecular formula C26H27FN2O2S and a molecular weight of 450.58 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-oxazinan-2-one.

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-oxazinan-2-one
PubChem CID87550407
Molecular FormulaC26H27FN2O2S
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC Name3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)C(=O)O1
InChIInChI=1S/C26H27FN2O2S/c1-5-14-26(22-10-12-23(27)13-11-22)15-16-29(25(30)31-26)18(3)20-6-8-21(9-7-20)24-17(2)28-19(4)32-24/h5-13,18H,1,14-16H2,2-4H3
InChIKeyUWMSFLKZKPLFMH-UHFFFAOYSA-N
XLogP6.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.94
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-oxazinan-2-one?
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-oxazinan-2-one (CID 87550407) is 3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
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-oxazinan-2-one?
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-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3sc(C)nc3C)cc2)C(=O)O1.
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-oxazinan-2-one?
The InChIKey is UWMSFLKZKPLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2S/c1-5-14-26(22-10-12-23(27)13-11-22)15-16-29(25(30)31-26)18(3)20-6-8-21(9-7-20)24-17(2)28-19(4)32-24/h5-13,18H,1,14-16H2,2-4H3.
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-oxazinan-2-one?
3-[1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 450.58 g/mol, XLogP of 6.94, 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-oxazinan-2-one is sourced from PubChem (CID 87550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).