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

C31H28F2N4O4S2 — CID 126486437

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

5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486437) has the molecular formula C31H28F2N4O4S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486437
• Molecular Formula: C31H28F2N4O4S2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.15
• IUPAC Name: 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-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(-c3cncc(-c4nc5c(s4)CCCC5(F)F)c3)cc12
• InChI: InChI=1S/C31H28F2N4O4S2/c1-17-7-9-18(10-8-17)27-26(29(38)34-2)22-13-21(23(14-24(22)41-27)37(3)43(4,39)40)19-12-20(16-35-15-19)30-36-28-25(42-30)6-5-11-31(28,32)33/h7-10,12-16H,5-6,11H2,1-4H3,(H,34,38)
• InChIKey: UDYPVVUSDXWGSA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486437) is 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-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(-c3cncc(-c4nc5c(s4)CCCC5(F)F)c3)cc12.

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

The InChIKey is UDYPVVUSDXWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4S2/c1-17-7-9-18(10-8-17)27-26(29(38)34-2)22-13-21(23(14-24(22)41-27)37(3)43(4,39)40)19-12-20(16-35-15-19)30-36-28-25(42-30)6-5-11-31(28,32)33/h7-10,12-16H,5-6,11H2,1-4H3,(H,34,38).

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

5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4,4-difluoro-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).