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

C25H28N2O3S — CID 46865607

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cncs2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C25H28N2O3S/c1-18(19-9-11-20(12-10-19)22-15-26-17-31-22)27-14-13-25(30-23(27)28,16-24(2,3)29)21-7-5-4-6-8-21/h4-12,15,17-18,29H,13-14,16H2,1-3H3/t18-,25-/m0/s1
InChIKeyCSXIQADOZCDFTP-BVZFJXPGSA-N
MW436.58 g/mol
LogP5.77
Rot. Bonds6

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

(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 46865607) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID46865607
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cncs2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C25H28N2O3S/c1-18(19-9-11-20(12-10-19)22-15-26-17-31-22)27-14-13-25(30-23(27)28,16-24(2,3)29)21-7-5-4-6-8-21/h4-12,15,17-18,29H,13-14,16H2,1-3H3/t18-,25-/m0/s1
InChIKeyCSXIQADOZCDFTP-BVZFJXPGSA-N
XLogP5.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.77
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)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 46865607) is (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2cncs2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is CSXIQADOZCDFTP-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18(19-9-11-20(12-10-19)22-15-26-17-31-22)27-14-13-25(30-23(27)28,16-24(2,3)29)21-7-5-4-6-8-21/h4-12,15,17-18,29H,13-14,16H2,1-3H3/t18-,25-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 436.58 g/mol, XLogP of 5.77, 6 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)-6-phenyl-3-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 46865607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).