3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione

C17H22FN3O4S2 — CID 9243273

IUPAC3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cn1nc([C@H](C)Oc2ccc(F)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN3O4S2/c1-3-20(14-8-9-27(22,23)10-14)11-21-17(26)25-16(19-21)12(2)24-15-6-4-13(18)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyHPUPMSARKRPIBL-GXTWGEPZSA-N
MW415.51 g/mol
LogP2.95
Rot. Bonds7

About 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione

3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9243273) has the molecular formula C17H22FN3O4S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
PubChem CID9243273
Molecular FormulaC17H22FN3O4S2
Molecular Weight415.51 g/mol
Exact Mass415.10
IUPAC Name3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cn1nc([C@H](C)Oc2ccc(F)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN3O4S2/c1-3-20(14-8-9-27(22,23)10-14)11-21-17(26)25-16(19-21)12(2)24-15-6-4-13(18)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyHPUPMSARKRPIBL-GXTWGEPZSA-N
XLogP2.95
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
4-butyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605454

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione (CID 9243273) is 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione is CCN(Cn1nc([C@H](C)Oc2ccc(F)cc2)oc1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is HPUPMSARKRPIBL-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22FN3O4S2/c1-3-20(14-8-9-27(22,23)10-14)11-21-17(26)25-16(19-21)12(2)24-15-6-4-13(18)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione?
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 415.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9243273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).