2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide

C21H22Cl2N8O4 — CID 170342438

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide (PubChem CID 170342438) has the molecular formula C21H22Cl2N8O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide
• PubChem CID: 170342438
• Molecular Formula: C21H22Cl2N8O4
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide
• SMILES: COCCC(C(=O)NC1=NC(C)N=C1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O
• InChI: InChI=1S/C21H22Cl2N8O4/c1-12-24-8-18(25-12)26-21(34)15(5-6-35-2)29-10-20(33)30(11-19(29)32)16-7-13(22)3-4-14(16)31-9-17(23)27-28-31/h3-4,7-9,12,15H,5-6,10-11H2,1-2H3,(H,25,26,34)
• InChIKey: BAWZARYFNGKDHT-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 134.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide?

The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide (CID 170342438) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide?

The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide is COCCC(C(=O)NC1=NC(C)N=C1)N1CC(=O)N(c2cc(Cl)ccc2-n2cc(Cl)nn2)CC1=O.

What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide?

The InChIKey is BAWZARYFNGKDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N8O4/c1-12-24-8-18(25-12)26-21(34)15(5-6-35-2)29-10-20(33)30(11-19(29)32)16-7-13(22)3-4-14(16)31-9-17(23)27-28-31/h3-4,7-9,12,15H,5-6,10-11H2,1-2H3,(H,25,26,34).

What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide?

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide has a molecular weight of 521.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide is sourced from PubChem (CID 170342438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).