6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C20H22N8O5S — CID 166780262

About 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 166780262) has the molecular formula C20H22N8O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 166780262
• Molecular Formula: C20H22N8O5S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.14
• IUPAC Name: 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(NC(=O)C2CS(=O)(=O)C2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C20H22N8O5S/c1-21-20(30)16-14(7-15(25-26-16)24-19(29)11-8-34(31,32)9-11)23-13-6-4-5-12(17(13)33-3)18-22-10-28(2)27-18/h4-7,10-11H,8-9H2,1-3H3,(H,21,30)(H2,23,24,25,29)
• InChIKey: CCYOOONMQDENJG-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 170.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 166780262) is 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)C2CS(=O)(=O)C2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The InChIKey is CCYOOONMQDENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O5S/c1-21-20(30)16-14(7-15(25-26-16)24-19(29)11-8-34(31,32)9-11)23-13-6-4-5-12(17(13)33-3)18-22-10-28(2)27-18/h4-7,10-11H,8-9H2,1-3H3,(H,21,30)(H2,23,24,25,29).

What are the key properties of 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 166780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).