5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one

C21H21BrN4O2S — CID 75271958

IUPAC5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCC1NC(SCc2nc(-c3cccc(Br)c3)no2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2S/c1-13-17(10-14-6-3-2-4-7-14)20(27)25-21(23-13)29-12-18-24-19(26-28-18)15-8-5-9-16(22)11-15/h2-9,11,13,17,21,23H,10,12H2,1H3,(H,25,27)
InChIKeyJJSXKMZJVRLURL-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.98
Rot. Bonds6

About 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one

5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one (PubChem CID 75271958) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one
PubChem CID75271958
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one
SMILESCC1NC(SCc2nc(-c3cccc(Br)c3)no2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2S/c1-13-17(10-14-6-3-2-4-7-14)20(27)25-21(23-13)29-12-18-24-19(26-28-18)15-8-5-9-16(22)11-15/h2-9,11,13,17,21,23H,10,12H2,1H3,(H,25,27)
InChIKeyJJSXKMZJVRLURL-UHFFFAOYSA-N
XLogP3.98
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105354075
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one
CID 75272033
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
6-(4-fluorophenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-diazinan-4-one
CID 74824438
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770844
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
3-benzyl-4-methylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The IUPAC name of 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one (CID 75271958) is 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The canonical SMILES for 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one is CC1NC(SCc2nc(-c3cccc(Br)c3)no2)NC(=O)C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
The InChIKey is JJSXKMZJVRLURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-13-17(10-14-6-3-2-4-7-14)20(27)25-21(23-13)29-12-18-24-19(26-28-18)15-8-5-9-16(22)11-15/h2-9,11,13,17,21,23H,10,12H2,1H3,(H,25,27).
What are the key properties of 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one?
5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one has a molecular weight of 473.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 75271958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).