3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C26H27Cl2N9O4 — CID 4249536

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 4249536) has the molecular formula C26H27Cl2N9O4 and a molecular weight of 600.47 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 4249536
• Molecular Formula: C26H27Cl2N9O4
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.16
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1cc(OCc2ccc(Cl)cc2Cl)ccc1C=NNC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N
• InChI: InChI=1S/C26H27Cl2N9O4/c1-2-39-22-12-19(40-15-17-5-7-18(27)11-20(17)28)8-6-16(22)13-30-32-26(38)23-21(14-36-9-3-4-10-36)31-35-37(23)25-24(29)33-41-34-25/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H2,29,33)(H,32,38)
• InChIKey: VCKDDBLESGMOHV-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 4249536) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is CCOc1cc(OCc2ccc(Cl)cc2Cl)ccc1C=NNC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is VCKDDBLESGMOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9O4/c1-2-39-22-12-19(40-15-17-5-7-18(27)11-20(17)28)8-6-16(22)13-30-32-26(38)23-21(14-36-9-3-4-10-36)31-35-37(23)25-24(29)33-41-34-25/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H2,29,33)(H,32,38).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 600.47 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-2-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 4249536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).