1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone

C15H18FN3O2S — CID 120866506

IUPAC1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
SMILESCNC(C)Cc1noc(CSc2ccc(C(C)=O)c(F)c2)n1
InChIInChI=1S/C15H18FN3O2S/c1-9(17-3)6-14-18-15(21-19-14)8-22-11-4-5-12(10(2)20)13(16)7-11/h4-5,7,9,17H,6,8H2,1-3H3
InChIKeyCPGDLLFRYSSLKX-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.85
Rot. Bonds7

About 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone

1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone (PubChem CID 120866506) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
PubChem CID120866506
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
SMILESCNC(C)Cc1noc(CSc2ccc(C(C)=O)c(F)c2)n1
InChIInChI=1S/C15H18FN3O2S/c1-9(17-3)6-14-18-15(21-19-14)8-22-11-4-5-12(10(2)20)13(16)7-11/h4-5,7,9,17H,6,8H2,1-3H3
InChIKeyCPGDLLFRYSSLKX-UHFFFAOYSA-N
XLogP2.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
CID 120852660
1-[2-fluoro-4-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120958485
1-(4-chlorophenyl)-2-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
CID 120866425
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
1-[5-[2-(4-methoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866147
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-fluoroaniline
CID 79141031
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 24631358
N-[2-(methylamino)propyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120830474
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone (CID 120866506) is 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone is CNC(C)Cc1noc(CSc2ccc(C(C)=O)c(F)c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
The InChIKey is CPGDLLFRYSSLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-9(17-3)6-14-18-15(21-19-14)8-22-11-4-5-12(10(2)20)13(16)7-11/h4-5,7,9,17H,6,8H2,1-3H3.
What are the key properties of 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone?
1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone has a molecular weight of 323.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 120866506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).