2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one

C20H18BrFN4O3S — CID 75272033

IUPAC2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one
SMILESCOc1cccc(C2CC(=O)NC(SCc3nc(-c4ccc(F)c(Br)c4)no3)N2)c1
InChIInChI=1S/C20H18BrFN4O3S/c1-28-13-4-2-3-11(7-13)16-9-17(27)24-20(23-16)30-10-18-25-19(26-29-18)12-5-6-15(22)14(21)8-12/h2-8,16,20,23H,9-10H2,1H3,(H,24,27)
InChIKeyIVPAFLPJLLRNAG-UHFFFAOYSA-N
MW493.36 g/mol
LogP4.01
Rot. Bonds6

About 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one

2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one (PubChem CID 75272033) has the molecular formula C20H18BrFN4O3S and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one
PubChem CID75272033
Molecular FormulaC20H18BrFN4O3S
Molecular Weight493.36 g/mol
Exact Mass492.03
IUPAC Name2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one
SMILESCOc1cccc(C2CC(=O)NC(SCc3nc(-c4ccc(F)c(Br)c4)no3)N2)c1
InChIInChI=1S/C20H18BrFN4O3S/c1-28-13-4-2-3-11(7-13)16-9-17(27)24-20(23-16)30-10-18-25-19(26-29-18)12-5-6-15(22)14(21)8-12/h2-8,16,20,23H,9-10H2,1H3,(H,24,27)
InChIKeyIVPAFLPJLLRNAG-UHFFFAOYSA-N
XLogP4.01
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one with MolForge

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one
CID 73221981
6-(4-fluorophenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-diazinan-4-one
CID 74824438
5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one
CID 75271958
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-ol
CID 106483201
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 82802317
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 74610983
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one?
The IUPAC name of 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one (CID 75272033) is 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one is COc1cccc(C2CC(=O)NC(SCc3nc(-c4ccc(F)c(Br)c4)no3)N2)c1.
What is the InChIKey of 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one?
The InChIKey is IVPAFLPJLLRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3S/c1-28-13-4-2-3-11(7-13)16-9-17(27)24-20(23-16)30-10-18-25-19(26-29-18)12-5-6-15(22)14(21)8-12/h2-8,16,20,23H,9-10H2,1H3,(H,24,27).
What are the key properties of 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one?
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one has a molecular weight of 493.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one is sourced from PubChem (CID 75272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).