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

C24H25FN2O3S — CID 66856642

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2nccs2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H25FN2O3S/c1-17(18-3-5-19(6-4-18)22-26-13-16-31-22)27-14-12-24(11-2-15-28,30-23(27)29)20-7-9-21(25)10-8-20/h3-10,13,16-17,28H,2,11-12,14-15H2,1H3/t17-,24?/m0/s1
InChIKeyRMFCMEIGEOZQDC-KEJDIYNNSA-N
MW440.54 g/mol
LogP5.52
Rot. Bonds7

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

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66856642) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66856642
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2nccs2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C24H25FN2O3S/c1-17(18-3-5-19(6-4-18)22-26-13-16-31-22)27-14-12-24(11-2-15-28,30-23(27)29)20-7-9-21(25)10-8-20/h3-10,13,16-17,28H,2,11-12,14-15H2,1H3/t17-,24?/m0/s1
InChIKeyRMFCMEIGEOZQDC-KEJDIYNNSA-N
XLogP5.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66856642) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2nccs2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is RMFCMEIGEOZQDC-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-17(18-3-5-19(6-4-18)22-26-13-16-31-22)27-14-12-24(11-2-15-28,30-23(27)29)20-7-9-21(25)10-8-20/h3-10,13,16-17,28H,2,11-12,14-15H2,1H3/t17-,24?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 440.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66856642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).