2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide

C26H28Cl2N8O4 — CID 162758224

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide (PubChem CID 162758224) has the molecular formula C26H28Cl2N8O4 and a molecular weight of 587.47 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide
• PubChem CID: 162758224
• Molecular Formula: C26H28Cl2N8O4
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.16
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(CC3CCCCO3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
• InChI: InChI=1S/C26H28Cl2N8O4/c1-33-13-17-10-19(6-7-21(17)31-33)29-26(37)24(12-20-4-2-3-9-38-20)36-16-39-35(15-40-36)23-11-18(27)5-8-22(23)34-14-25(28)30-32-34/h5-8,10-11,13-14,20,24H,2-4,9,12,15-16H2,1H3,(H,29,37)
• InChIKey: LWGCQJCEUCRIJC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide (CID 162758224) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide is Cn1cc2cc(NC(=O)C(CC3CCCCO3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1.

What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide?

The InChIKey is LWGCQJCEUCRIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N8O4/c1-33-13-17-10-19(6-7-21(17)31-33)29-26(37)24(12-20-4-2-3-9-38-20)36-16-39-35(15-40-36)23-11-18(27)5-8-22(23)34-14-25(28)30-32-34/h5-8,10-11,13-14,20,24H,2-4,9,12,15-16H2,1H3,(H,29,37).

What are the key properties of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide?

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide has a molecular weight of 587.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 162758224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).