5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C31H31N5O6S — CID 126486486

About 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486486) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486486
• Molecular Formula: C31H31N5O6S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.20
• IUPAC Name: 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4cc5n(n4)CCCO5)c3)cc12
• InChI: InChI=1S/C31H31N5O6S/c1-18-7-9-19(10-8-18)29-28(30(37)32-2)23-14-21(25(16-26(23)42-29)35(3)43(5,38)39)20-13-22(31(40-4)33-17-20)24-15-27-36(34-24)11-6-12-41-27/h7-10,13-17H,6,11-12H2,1-5H3,(H,32,37)
• InChIKey: BMOHESHSGILAFC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 128.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486486) is 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4cc5n(n4)CCCO5)c3)cc12.

What is the InChIKey of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is BMOHESHSGILAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-18-7-9-19(10-8-18)29-28(30(37)32-2)23-14-21(25(16-26(23)42-29)35(3)43(5,38)39)20-13-22(31(40-4)33-17-20)24-15-27-36(34-24)11-6-12-41-27/h7-10,13-17H,6,11-12H2,1-5H3,(H,32,37).

What are the key properties of 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 601.69 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-6-methoxy-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).