methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate

C19H21N7O7S — CID 154666289

About methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate

methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate (PubChem CID 154666289) has the molecular formula C19H21N7O7S and a molecular weight of 491.49 g/mol. Its IUPAC name is methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate
• PubChem CID: 154666289
• Molecular Formula: C19H21N7O7S
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.12
• IUPAC Name: methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate
• SMILES: COC(=O)Nc1cc(Nc2cccc(-c3noc(CCS(C)(=O)=O)n3)c2OC)c(C(N)=O)nn1
• InChI: InChI=1S/C19H21N7O7S/c1-31-16-10(18-23-14(33-26-18)7-8-34(3,29)30)5-4-6-11(16)21-12-9-13(22-19(28)32-2)24-25-15(12)17(20)27/h4-6,9H,7-8H2,1-3H3,(H2,20,27)(H2,21,22,24,28)
• InChIKey: GLLYEPILFQDWJB-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 201.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate?

The IUPAC name of methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate (CID 154666289) is methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate.

What is the SMILES notation for methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate?

The canonical SMILES for methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate is COC(=O)Nc1cc(Nc2cccc(-c3noc(CCS(C)(=O)=O)n3)c2OC)c(C(N)=O)nn1.

What is the InChIKey of methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate?

The InChIKey is GLLYEPILFQDWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O7S/c1-31-16-10(18-23-14(33-26-18)7-8-34(3,29)30)5-4-6-11(16)21-12-9-13(22-19(28)32-2)24-25-15(12)17(20)27/h4-6,9H,7-8H2,1-3H3,(H2,20,27)(H2,21,22,24,28).

What are the key properties of methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate?

methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate has a molecular weight of 491.49 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate is sourced from PubChem (CID 154666289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).