3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C15H18FN3O4S — CID 42926861

IUPAC3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCN(Cn1nc(-c2ccc(F)cc2)oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN3O4S/c1-2-18(13-7-8-24(21,22)9-13)10-19-15(20)23-14(17-19)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyBZFNVPIFJLVEQI-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.11
Rot. Bonds5

About 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 42926861) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID42926861
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCN(Cn1nc(-c2ccc(F)cc2)oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN3O4S/c1-2-18(13-7-8-24(21,22)9-13)10-19-15(20)23-14(17-19)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyBZFNVPIFJLVEQI-UHFFFAOYSA-N
XLogP1.11
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392652
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483312
(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97332133
(3R)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 95276186
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 42926861) is 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is CCN(Cn1nc(-c2ccc(F)cc2)oc1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is BZFNVPIFJLVEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-2-18(13-7-8-24(21,22)9-13)10-19-15(20)23-14(17-19)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 355.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 42926861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).