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

C26H29FN2O3S — CID 66856572

IUPAC3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)s1
InChIInChI=1S/C26H29FN2O3S/c1-17-24(33-19(3)28-17)21-7-5-20(6-8-21)18(2)29-15-14-26(13-4-16-30,32-25(29)31)22-9-11-23(27)12-10-22/h5-12,18,30H,4,13-16H2,1-3H3/t18-,26?/m0/s1
InChIKeyURDUZGFOQXBVPM-MDYZWHIJSA-N
MW468.59 g/mol
LogP6.14
Rot. Bonds7

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

3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 66856572) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID66856572
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)s1
InChIInChI=1S/C26H29FN2O3S/c1-17-24(33-19(3)28-17)21-7-5-20(6-8-21)18(2)29-15-14-26(13-4-16-30,32-25(29)31)22-9-11-23(27)12-10-22/h5-12,18,30H,4,13-16H2,1-3H3/t18-,26?/m0/s1
InChIKeyURDUZGFOQXBVPM-MDYZWHIJSA-N
XLogP6.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 66856572) is 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is Cc1nc(C)c(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)s1.
What is the InChIKey of 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is URDUZGFOQXBVPM-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-17-24(33-19(3)28-17)21-7-5-20(6-8-21)18(2)29-15-14-26(13-4-16-30,32-25(29)31)22-9-11-23(27)12-10-22/h5-12,18,30H,4,13-16H2,1-3H3/t18-,26?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 468.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66856572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).