acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C14H16F2N4O2S — CID 142305384

IUPACacetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(N)=O.Fc1ccc(F)c(-c2noc(CNSC3CC3)n2)c1
InChIInChI=1S/C12H11F2N3OS.C2H5NO/c13-7-1-4-10(14)9(5-7)12-16-11(18-17-12)6-15-19-8-2-3-8;1-2(3)4/h1,4-5,8,15H,2-3,6H2;1H3,(H2,3,4)
InChIKeyONNUHCNKHXPCLY-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.41
Rot. Bonds5

About acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 142305384) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Nameacetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID142305384
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Nameacetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(N)=O.Fc1ccc(F)c(-c2noc(CNSC3CC3)n2)c1
InChIInChI=1S/C12H11F2N3OS.C2H5NO/c13-7-1-4-10(14)9(5-7)12-16-11(18-17-12)6-15-19-8-2-3-8;1-2(3)4/h1,4-5,8,15H,2-3,6H2;1H3,(H2,3,4)
InChIKeyONNUHCNKHXPCLY-UHFFFAOYSA-N
XLogP2.41
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151190
1-cyclopropyl-N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 62387570
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 86957921
3-cyclopentyl-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 46263221
N-cyclopropylsulfanyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 134354986
acetamide;[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151193
N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344391
2-bromo-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 110322615
2-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 107282899
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170958

Frequently Asked Questions

What is the IUPAC name of acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 142305384) is acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is CC(N)=O.Fc1ccc(F)c(-c2noc(CNSC3CC3)n2)c1.
What is the InChIKey of acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is ONNUHCNKHXPCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS.C2H5NO/c13-7-1-4-10(14)9(5-7)12-16-11(18-17-12)6-15-19-8-2-3-8;1-2(3)4/h1,4-5,8,15H,2-3,6H2;1H3,(H2,3,4).
What are the key properties of acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 342.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;N-cyclopropylsulfanyl-1-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 142305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).