1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide

C28H32FN9O5 — CID 98295685

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (PubChem CID 98295685) has the molecular formula C28H32FN9O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• PubChem CID: 98295685
• Molecular Formula: C28H32FN9O5
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H32FN9O5/c1-17-6-4-5-11-37(17)15-21-24(32-36-38(21)27-26(30)34-43-35-27)28(39)33-31-14-19-12-22(40-2)25(23(13-19)41-3)42-16-18-7-9-20(29)10-8-18/h7-10,12-14,17H,4-6,11,15-16H2,1-3H3,(H2,30,34)(H,33,39)/b31-14+/t17-/m0/s1
• InChIKey: MGKAFPSTNVLCNT-XJTZLMEGSA-N
• XLogP: 3.11
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide (CID 98295685) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OCc1ccc(F)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

The InChIKey is MGKAFPSTNVLCNT-XJTZLMEGSA-N. The full InChI is InChI=1S/C28H32FN9O5/c1-17-6-4-5-11-37(17)15-21-24(32-36-38(21)27-26(30)34-43-35-27)28(39)33-31-14-19-12-22(40-2)25(23(13-19)41-3)42-16-18-7-9-20(29)10-8-18/h7-10,12-14,17H,4-6,11,15-16H2,1-3H3,(H2,30,34)(H,33,39)/b31-14+/t17-/m0/s1.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 3.11, 11 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)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 98295685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).