3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione

C17H23N3O3S2 — CID 9193898

IUPAC3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C17H23N3O3S2/c1-2-19(11-14-6-4-3-5-7-14)13-20-17(24)23-16(18-20)10-15-8-9-25(21,22)12-15/h3-7,15H,2,8-13H2,1H3/t15-/m1/s1
InChIKeyYVLWZUWQGIVRGQ-OAHLLOKOSA-N
MW381.52 g/mol
LogP2.66
Rot. Bonds7

About 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione

3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9193898) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9193898
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C17H23N3O3S2/c1-2-19(11-14-6-4-3-5-7-14)13-20-17(24)23-16(18-20)10-15-8-9-25(21,22)12-15/h3-7,15H,2,8-13H2,1H3/t15-/m1/s1
InChIKeyYVLWZUWQGIVRGQ-OAHLLOKOSA-N
XLogP2.66
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9231963
cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285935
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9236108
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 4081515

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 9193898) is 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione is CCN(Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)oc1=S.
What is the InChIKey of 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is YVLWZUWQGIVRGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-2-19(11-14-6-4-3-5-7-14)13-20-17(24)23-16(18-20)10-15-8-9-25(21,22)12-15/h3-7,15H,2,8-13H2,1H3/t15-/m1/s1.
What are the key properties of 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione?
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 381.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).