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

C19H16ClFN4O2S — CID 73221981

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(F)cc2)NC(SCc2nc(-c3cccc(Cl)c3)no2)N1
InChIInChI=1S/C19H16ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-17(27-25-18)10-28-19-22-15(9-16(26)23-19)11-4-6-14(21)7-5-11/h1-8,15,19,22H,9-10H2,(H,23,26)
InChIKeyUUWDRZLRMXCBDG-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.90
Rot. Bonds5

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

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one (PubChem CID 73221981) has the molecular formula C19H16ClFN4O2S and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one
PubChem CID73221981
Molecular FormulaC19H16ClFN4O2S
Molecular Weight418.88 g/mol
Exact Mass418.07
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one
SMILESO=C1CC(c2ccc(F)cc2)NC(SCc2nc(-c3cccc(Cl)c3)no2)N1
InChIInChI=1S/C19H16ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-17(27-25-18)10-28-19-22-15(9-16(26)23-19)11-4-6-14(21)7-5-11/h1-8,15,19,22H,9-10H2,(H,23,26)
InChIKeyUUWDRZLRMXCBDG-UHFFFAOYSA-N
XLogP3.90
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(4-fluorophenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-diazinan-4-one
CID 74824438
2-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(3-methoxyphenyl)-1,3-diazinan-4-one
CID 75272033
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 110310706
4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)morpholine
CID 55566054
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 119792078
3-(3-chlorophenyl)-5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120756741
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119947808
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)propanamide
CID 94975471
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 100762683
5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107435991

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one (CID 73221981) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one is O=C1CC(c2ccc(F)cc2)NC(SCc2nc(-c3cccc(Cl)c3)no2)N1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one?
The InChIKey is UUWDRZLRMXCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-17(27-25-18)10-28-19-22-15(9-16(26)23-19)11-4-6-14(21)7-5-11/h1-8,15,19,22H,9-10H2,(H,23,26).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one has a molecular weight of 418.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-(4-fluorophenyl)-1,3-diazinan-4-one is sourced from PubChem (CID 73221981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).