1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide

C26H29N9O2 — CID 6082389

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N9O2/c1-18-7-9-21(10-8-18)16-28-30-26(36)23-22(35(33-29-23)25-24(27)31-37-32-25)17-34-13-11-20(12-14-34)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3,(H2,27,31)(H,30,36)/b28-16-
InChIKeyCWGBMQNIAZNGDV-NTFVMDSBSA-N
MW499.58 g/mol
LogP2.76
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 6082389) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID6082389
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H29N9O2/c1-18-7-9-21(10-8-18)16-28-30-26(36)23-22(35(33-29-23)25-24(27)31-37-32-25)17-34-13-11-20(12-14-34)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3,(H2,27,31)(H,30,36)/b28-16-
InChIKeyCWGBMQNIAZNGDV-NTFVMDSBSA-N
XLogP2.76
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-furan-2-ylmethylideneamino]triazole-4-carboxamide
CID 6179744
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)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 46502664
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-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 4978628
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
CID 135909200
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
CID 6877478
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)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 5186650
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 40732636
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 136897399

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 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) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide is Cc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is CWGBMQNIAZNGDV-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-18-7-9-21(10-8-18)16-28-30-26(36)23-22(35(33-29-23)25-24(27)31-37-32-25)17-34-13-11-20(12-14-34)15-19-5-3-2-4-6-19/h2-10,16,20H,11-15,17H2,1H3,(H2,27,31)(H,30,36)/b28-16-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6082389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).