(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C28H32N2O4S — CID 67023373

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2cc([S@](C)=O)ccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-18-24(35(4)33)14-16-29-25)30-17-15-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-14,16,18,20,32H,15,17,19H2,1-4H3/t20?,28-,35-/m0/s1
InChIKeyLKVYREPCBAPVLL-YONYUHRASA-N
MW492.64 g/mol
LogP5.45
Rot. Bonds7

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 67023373) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID67023373
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2cc([S@](C)=O)ccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-18-24(35(4)33)14-16-29-25)30-17-15-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-14,16,18,20,32H,15,17,19H2,1-4H3/t20?,28-,35-/m0/s1
InChIKeyLKVYREPCBAPVLL-YONYUHRASA-N
XLogP5.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-((S)-1-(4-(5-fluoropyridin-2-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44625911
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(5-methylpyrazin-2-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109236
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinonitrile
CID 58109371
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
(S)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109729
N-(3-((R)-6-(4-fluorophenyl)-2-oxo-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-6-yl)propyl)methanesulfonamide
CID 58109188
(S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-((S)-1-(4-(pyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109197
(R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109215
(S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109257
6-(4-((S)-1-((S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinonitrile
CID 58109343
(S)-6-(4-fluorophenyl)-6-((1-hydroxycyclopropyl)methyl)-3-((S)-1-(4-(2-methylpyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109396
6-(4-fluorophenyl)-6-methyl-3-((S)-1-(4-(2-methylpyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109483

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 67023373) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is CC(c1ccc(-c2cc([S@](C)=O)ccn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is LKVYREPCBAPVLL-YONYUHRASA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-18-24(35(4)33)14-16-29-25)30-17-15-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-14,16,18,20,32H,15,17,19H2,1-4H3/t20?,28-,35-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 492.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[4-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 67023373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).