N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide

C28H28N6O4 — CID 154853159

About N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide (PubChem CID 154853159) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide
• PubChem CID: 154853159
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide
• SMILES: CCOc1c(NC2CN(Cc3cccc(C(=O)Nc4ccc(-c5n[nH]c(C6CC6)n5)cc4)c3)C2)c(=O)c1=O
• InChI: InChI=1S/C28H28N6O4/c1-2-38-25-22(23(35)24(25)36)29-21-14-34(15-21)13-16-4-3-5-19(12-16)28(37)30-20-10-8-18(9-11-20)27-31-26(32-33-27)17-6-7-17/h3-5,8-12,17,21,29H,2,6-7,13-15H2,1H3,(H,30,37)(H,31,32,33)
• InChIKey: UCQLOWKXVRJLKC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide?

The IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide (CID 154853159) is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide?

The canonical SMILES for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide is CCOc1c(NC2CN(Cc3cccc(C(=O)Nc4ccc(-c5n[nH]c(C6CC6)n5)cc4)c3)C2)c(=O)c1=O.

What is the InChIKey of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide?

The InChIKey is UCQLOWKXVRJLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-2-38-25-22(23(35)24(25)36)29-21-14-34(15-21)13-16-4-3-5-19(12-16)28(37)30-20-10-8-18(9-11-20)27-31-26(32-33-27)17-6-7-17/h3-5,8-12,17,21,29H,2,6-7,13-15H2,1H3,(H,30,37)(H,31,32,33).

What are the key properties of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide?

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide is sourced from PubChem (CID 154853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).