1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide

C21H26N9O2+ — CID 5176922

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide
SMILESCC1CC[NH+](Cc2c(C(=O)NN=CC=Cc3ccccc3)nnn2-c2nonc2N)CC1
InChIInChI=1S/C21H25N9O2/c1-15-9-12-29(13-10-15)14-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-11-5-8-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3,(H2,22,26)(H,25,31)/p+1
InChIKeyDWCIJNLXZGYNMB-UHFFFAOYSA-O
MW436.50 g/mol
LogP0.48
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide (PubChem CID 5176922) has the molecular formula C21H26N9O2+ and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide
PubChem CID5176922
Molecular FormulaC21H26N9O2+
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide
SMILESCC1CC[NH+](Cc2c(C(=O)NN=CC=Cc3ccccc3)nnn2-c2nonc2N)CC1
InChIInChI=1S/C21H25N9O2/c1-15-9-12-29(13-10-15)14-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-11-5-8-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3,(H2,22,26)(H,25,31)/p+1
InChIKeyDWCIJNLXZGYNMB-UHFFFAOYSA-O
XLogP0.48
TPSA141.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 6295135
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 5113482
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6886306
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6074335
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
CID 4155387
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 5186640
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide
CID 6082389
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6886194
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide (CID 5176922) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide is CC1CC[NH+](Cc2c(C(=O)NN=CC=Cc3ccccc3)nnn2-c2nonc2N)CC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide?
The InChIKey is DWCIJNLXZGYNMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N9O2/c1-15-9-12-29(13-10-15)14-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-11-5-8-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3,(H2,22,26)(H,25,31)/p+1.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 5176922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).