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

C26H30N2O3S — CID 46865725

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)s1
InChIInChI=1S/C26H30N2O3S/c1-18(20-10-12-21(13-11-20)23-16-27-19(2)32-23)28-15-14-26(31-24(28)29,17-25(3,4)30)22-8-6-5-7-9-22/h5-13,16,18,30H,14-15,17H2,1-4H3/t18-,26-/m0/s1
InChIKeyFSPHUGFHPAERQI-QYBDOPJKSA-N
MW450.60 g/mol
LogP6.08
Rot. Bonds6

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

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 46865725) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID46865725
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)s1
InChIInChI=1S/C26H30N2O3S/c1-18(20-10-12-21(13-11-20)23-16-27-19(2)32-23)28-15-14-26(31-24(28)29,17-25(3,4)30)22-8-6-5-7-9-22/h5-13,16,18,30H,14-15,17H2,1-4H3/t18-,26-/m0/s1
InChIKeyFSPHUGFHPAERQI-QYBDOPJKSA-N
XLogP6.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.08
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-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 46865725) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is Cc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)s1.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is FSPHUGFHPAERQI-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-18(20-10-12-21(13-11-20)23-16-27-19(2)32-23)28-15-14-26(31-24(28)29,17-25(3,4)30)22-8-6-5-7-9-22/h5-13,16,18,30H,14-15,17H2,1-4H3/t18-,26-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 450.60 g/mol, XLogP of 6.08, 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)-3-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 46865725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).