(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one

C19H22N2O2S — CID 24755297

IUPAC(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one
SMILESCOc1ccc(CS[C@H]2C(c3ccccc3)NC(=O)N[C@@H]2C)cc1
InChIInChI=1S/C19H22N2O2S/c1-13-18(24-12-14-8-10-16(23-2)11-9-14)17(21-19(22)20-13)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3,(H2,20,21,22)/t13-,17?,18-/m1/s1
InChIKeyKYDWUYRJMBHAOL-IBAPBDAKSA-N
MW342.46 g/mol
LogP3.74
Rot. Bonds5

About (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one

(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one (PubChem CID 24755297) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one
PubChem CID24755297
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one
SMILESCOc1ccc(CS[C@H]2C(c3ccccc3)NC(=O)N[C@@H]2C)cc1
InChIInChI=1S/C19H22N2O2S/c1-13-18(24-12-14-8-10-16(23-2)11-9-14)17(21-19(22)20-13)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3,(H2,20,21,22)/t13-,17?,18-/m1/s1
InChIKeyKYDWUYRJMBHAOL-IBAPBDAKSA-N
XLogP3.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one (CID 24755297) is (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one is COc1ccc(CS[C@H]2C(c3ccccc3)NC(=O)N[C@@H]2C)cc1.
What is the InChIKey of (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one?
The InChIKey is KYDWUYRJMBHAOL-IBAPBDAKSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-18(24-12-14-8-10-16(23-2)11-9-14)17(21-19(22)20-13)15-6-4-3-5-7-15/h3-11,13,17-18H,12H2,1-2H3,(H2,20,21,22)/t13-,17?,18-/m1/s1.
What are the key properties of (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one?
(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one has a molecular weight of 342.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one is sourced from PubChem (CID 24755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).