5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C31H31N5O5S2 — CID 126486448

About 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486448) has the molecular formula C31H31N5O5S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486448
• Molecular Formula: C31H31N5O5S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.18
• IUPAC Name: 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-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(-c4nc5c(s4)CCCN5)c3)cc12
• InChI: InChI=1S/C31H31N5O5S2/c1-17-8-10-18(11-9-17)27-26(29(37)32-2)21-14-20(23(15-24(21)41-27)36(3)43(5,38)39)19-13-22(30(40-4)34-16-19)31-35-28-25(42-31)7-6-12-33-28/h8-11,13-16,33H,6-7,12H2,1-5H3,(H,32,37)
• InChIKey: JQVNNLATHUCCTN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486448) is 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-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(-c4nc5c(s4)CCCN5)c3)cc12.

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

The InChIKey is JQVNNLATHUCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S2/c1-17-8-10-18(11-9-17)27-26(29(37)32-2)21-14-20(23(15-24(21)41-27)36(3)43(5,38)39)19-13-22(30(40-4)34-16-19)31-35-28-25(42-31)7-6-12-33-28/h8-11,13-16,33H,6-7,12H2,1-5H3,(H,32,37).

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

5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).