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

C24H25FN2O3S — CID 58109708

IUPAC(6R)-6-(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)N1CC[C@](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-BXKMTCNYSA-N
MW440.54 g/mol
LogP5.52
Rot. Bonds7

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

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109708) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is (6R)-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 Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109708
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name(6R)-6-(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)N1CC[C@](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-BXKMTCNYSA-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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Related Compounds

tert-butyl N-benzyl-N-[1-hydroxy-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 22262224
tert-butyl N-benzyl-N-[(1S,2S)-1-hydroxy-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 23590129
(R)-3-((S)-1-(4-(2,4-dimethylthiazol-5-yl)phenyl)ethyl)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109601
(R)-6-allyl-6-(4-fluorophenyl)-3-((S)-1-(4-(thiazol-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109611
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58485378
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
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66856642
6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857482
6-(4-fluorophenyl)-3-[(1S)-1-iodo-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 68727067
tert-butyl N-benzyl-N-[(1S)-1-hydroxy-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 69527175
(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinane
CID 91096956
Tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 167897262

Frequently Asked Questions

What is the IUPAC name of (6R)-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 (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109708) is (6R)-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 (6R)-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 (6R)-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)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-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-BXKMTCNYSA-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 (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6R)-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 (6R)-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 58109708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).