[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate

C19H26N4O3S — CID 21440048

IUPAC[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate
SMILESCCCN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nnc(C(C)(C)C)s2)C1
InChIInChI=1S/C19H26N4O3S/c1-5-11-22-12-15(26-16(24)14-9-7-6-8-10-14)23(25,13-22)18-21-20-17(27-18)19(2,3)4/h6-10,15H,5,11-13H2,1-4H3
InChIKeyYQQMOZQYBPROGE-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.51
Rot. Bonds5

About [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate

[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate (PubChem CID 21440048) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate.

Molecular Properties

Compound Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate
PubChem CID21440048
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate
SMILESCCCN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nnc(C(C)(C)C)s2)C1
InChIInChI=1S/C19H26N4O3S/c1-5-11-22-12-15(26-16(24)14-9-7-6-8-10-14)23(25,13-22)18-21-20-17(27-18)19(2,3)4/h6-10,15H,5,11-13H2,1-4H3
InChIKeyYQQMOZQYBPROGE-UHFFFAOYSA-N
XLogP3.51
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
CID 21440097
[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88817294
[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21425741
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
CID 21401426
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
CID 14368022
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 15102359
[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
CID 154197543
[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate
CID 21404817
(3,5-dimethylcyclohexyl) benzoate
CID 15157091

Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate?
The IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate (CID 21440048) is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate.
What is the SMILES notation for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate?
The canonical SMILES for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate is CCCN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nnc(C(C)(C)C)s2)C1.
What is the InChIKey of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate?
The InChIKey is YQQMOZQYBPROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-11-22-12-15(26-16(24)14-9-7-6-8-10-14)23(25,13-22)18-21-20-17(27-18)19(2,3)4/h6-10,15H,5,11-13H2,1-4H3.
What are the key properties of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate?
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate has a molecular weight of 390.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] benzoate is sourced from PubChem (CID 21440048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).