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

C17H21ClN10O4S — CID 45054126

About 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

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 (PubChem CID 45054126) has the molecular formula C17H21ClN10O4S and a molecular weight of 496.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 45054126
• Molecular Formula: C17H21ClN10O4S
• Molecular Weight: 496.94 g/mol
• Exact Mass: 496.12
• IUPAC Name: 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
• SMILES: CC1CCCCN1Cc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)nnn1-c1nonc1N.Cl
• InChI: InChI=1S/C17H20N10O4S.ClH/c1-10-4-2-3-7-25(10)9-12-14(20-24-26(12)16-15(18)22-31-23-16)17(28)21-19-8-11-5-6-13(32-11)27(29)30;/h5-6,8,10H,2-4,7,9H2,1H3,(H2,18,22)(H,21,28);1H/b19-8-
• InChIKey: XISHRXINDQWODE-SRJUEMFDSA-N
• XLogP: 1.76
• TPSA: 183.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.94
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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)-(5-nitrothiophen-2-yl)methylideneamino]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)-(5-nitrothiophen-2-yl)methylideneamino]triazole-4-carboxamide;hydrochloride (CID 45054126) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CCCCN1Cc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)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)-(5-nitrothiophen-2-yl)methylideneamino]triazole-4-carboxamide;hydrochloride?

The InChIKey is XISHRXINDQWODE-SRJUEMFDSA-N. The full InChI is InChI=1S/C17H20N10O4S.ClH/c1-10-4-2-3-7-25(10)9-12-14(20-24-26(12)16-15(18)22-31-23-16)17(28)21-19-8-11-5-6-13(32-11)27(29)30;/h5-6,8,10H,2-4,7,9H2,1H3,(H2,18,22)(H,21,28);1H/b19-8-;.

What are the key properties of 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?

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 has a molecular weight of 496.94 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 13 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)-(5-nitrothiophen-2-yl)methylideneamino]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).