1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride

C23H26ClN9O2 — CID 45054114

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
SMILESCC1CCCCN1Cc1c(C(=O)N/N=C\c2cccc3ccccc23)nnn1-c1nonc1N.Cl
InChIInChI=1S/C23H25N9O2.ClH/c1-15-7-4-5-12-31(15)14-19-20(26-30-32(19)22-21(24)28-34-29-22)23(33)27-25-13-17-10-6-9-16-8-2-3-11-18(16)17;/h2-3,6,8-11,13,15H,4-5,7,12,14H2,1H3,(H2,24,28)(H,27,33);1H/b25-13-;
InChIKeyMXHPALCPFKXYDM-OOBILFIOSA-N
MW495.98 g/mol
LogP2.95
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride (PubChem CID 45054114) has the molecular formula C23H26ClN9O2 and a molecular weight of 495.98 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
PubChem CID45054114
Molecular FormulaC23H26ClN9O2
Molecular Weight495.98 g/mol
Exact Mass495.19
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
SMILESCC1CCCCN1Cc1c(C(=O)N/N=C\c2cccc3ccccc23)nnn1-c1nonc1N.Cl
InChIInChI=1S/C23H25N9O2.ClH/c1-15-7-4-5-12-31(15)14-19-20(26-30-32(19)22-21(24)28-34-29-22)23(33)27-25-13-17-10-6-9-16-8-2-3-11-18(16)17;/h2-3,6,8-11,13,15H,4-5,7,12,14H2,1H3,(H2,24,28)(H,27,33);1H/b25-13-;
InChIKeyMXHPALCPFKXYDM-OOBILFIOSA-N
XLogP2.95
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 52.95
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)-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)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92969189
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 45054052
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide
CID 92958140
[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate
CID 6241881
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
CID 92971514
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92963003
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054126
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 136803470
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
CID 6249438
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
CID 92844719
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
CID 1249452

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride (CID 45054114) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride is CC1CCCCN1Cc1c(C(=O)N/N=C\c2cccc3ccccc23)nnn1-c1nonc1N.Cl.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride?
The InChIKey is MXHPALCPFKXYDM-OOBILFIOSA-N. The full InChI is InChI=1S/C23H25N9O2.ClH/c1-15-7-4-5-12-31(15)14-19-20(26-30-32(19)22-21(24)28-34-29-22)23(33)27-25-13-17-10-6-9-16-8-2-3-11-18(16)17;/h2-3,6,8-11,13,15H,4-5,7,12,14H2,1H3,(H2,24,28)(H,27,33);1H/b25-13-;.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride has a molecular weight of 495.98 g/mol, XLogP of 2.95, 6 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-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45054114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).