(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C28H32N2O4S — CID 67019786

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc([S@](C)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-15-14-24(18-29-25)35(4)33)30-17-16-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-15,18,20,32H,16-17,19H2,1-4H3/t20?,28-,35-/m0/s1
InChIKeyIJXHEIAODNNDMO-YONYUHRASA-N
MW492.64 g/mol
LogP5.45
Rot. Bonds7

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 67019786) 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-[5-[(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-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID67019786
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc([S@](C)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-15-14-24(18-29-25)35(4)33)30-17-16-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-15,18,20,32H,16-17,19H2,1-4H3/t20?,28-,35-/m0/s1
InChIKeyIJXHEIAODNNDMO-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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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(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-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 67019786) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(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-[5-[(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-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is CC(c1ccc(-c2ccc([S@](C)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is IJXHEIAODNNDMO-YONYUHRASA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20(21-10-12-22(13-11-21)25-15-14-24(18-29-25)35(4)33)30-17-16-28(34-26(30)31,19-27(2,3)32)23-8-6-5-7-9-23/h5-15,18,20,32H,16-17,19H2,1-4H3/t20?,28-,35-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(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-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 67019786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).