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

C24H27N9O2 — CID 92844719

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
SMILESC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1ccc2ccccc2c1
InChIInChI=1S/C24H27N9O2/c1-15-7-5-6-12-32(15)14-20-21(27-31-33(20)23-22(25)29-35-30-23)24(34)28-26-16(2)18-11-10-17-8-3-4-9-19(17)13-18/h3-4,8-11,13,15H,5-7,12,14H2,1-2H3,(H2,25,29)(H,28,34)/b26-16+/t15-/m1/s1
InChIKeyLMMDPQATMDPKOQ-SXJXFNOXSA-N
MW473.54 g/mol
LogP2.91
Rot. Bonds6

About 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

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 (PubChem CID 92844719) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
PubChem CID92844719
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide
SMILESC/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1ccc2ccccc2c1
InChIInChI=1S/C24H27N9O2/c1-15-7-5-6-12-32(15)14-20-21(27-31-33(20)23-22(25)29-35-30-23)24(34)28-26-16(2)18-11-10-17-8-3-4-9-19(17)13-18/h3-4,8-11,13,15H,5-7,12,14H2,1-2H3,(H2,25,29)(H,28,34)/b26-16+/t15-/m1/s1
InChIKeyLMMDPQATMDPKOQ-SXJXFNOXSA-N
XLogP2.91
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.91
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-[(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-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide
CID 92844741
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92948391
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 5006663
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 45054085
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 4585317
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)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054114
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
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-[(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-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
CID 92971514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is LMMDPQATMDPKOQ-SXJXFNOXSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-15-7-5-6-12-32(15)14-20-21(27-31-33(20)23-22(25)29-35-30-23)24(34)28-26-16(2)18-11-10-17-8-3-4-9-19(17)13-18/h3-4,8-11,13,15H,5-7,12,14H2,1-2H3,(H2,25,29)(H,28,34)/b26-16+/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.54 g/mol, XLogP of 2.91, 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-[[(2R)-2-methylpiperidin-1-yl]methyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 92844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).