3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C23H31NO3S — CID 22118279

IUPAC3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCSC2CCCCC2)CO1
InChIInChI=1S/C23H31NO3S/c1-17-21(18-10-6-4-7-11-18)22(26)24(16-27-17)23(2,3)20(25)14-15-28-19-12-8-5-9-13-19/h4,6-7,10-11,19H,5,8-9,12-16H2,1-3H3
InChIKeyAPTPYTSZZNHADE-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.04
Rot. Bonds7

About 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 22118279) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID22118279
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCSC2CCCCC2)CO1
InChIInChI=1S/C23H31NO3S/c1-17-21(18-10-6-4-7-11-18)22(26)24(16-27-17)23(2,3)20(25)14-15-28-19-12-8-5-9-13-19/h4,6-7,10-11,19H,5,8-9,12-16H2,1-3H3
InChIKeyAPTPYTSZZNHADE-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 22118279) is 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCSC2CCCCC2)CO1.
What is the InChIKey of 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is APTPYTSZZNHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-17-21(18-10-6-4-7-11-18)22(26)24(16-27-17)23(2,3)20(25)14-15-28-19-12-8-5-9-13-19/h4,6-7,10-11,19H,5,8-9,12-16H2,1-3H3.
What are the key properties of 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 401.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexylsulfanyl-2-methyl-3-oxopentan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 22118279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).