2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide

C34H29FN4O7S — CID 67395305

About 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide

2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide (PubChem CID 67395305) has the molecular formula C34H29FN4O7S and a molecular weight of 656.69 g/mol. Its IUPAC name is 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 67395305
• Molecular Formula: C34H29FN4O7S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.17
• IUPAC Name: 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• SMILES: CNC(=O)c1ccc2oc(-c3cc(-c4cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5cc4N(C)S(C)(=O)=O)ccc3OC)nc2c1
• InChI: InChI=1S/C34H29FN4O7S/c1-36-32(40)20-9-13-28-25(15-20)38-34(46-28)24-14-19(8-12-27(24)44-4)22-16-23-29(17-26(22)39(3)47(5,42)43)45-31(30(23)33(41)37-2)18-6-10-21(35)11-7-18/h6-17H,1-5H3,(H,36,40)(H,37,41)
• InChIKey: ARYHFGKKIPBIIV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 143.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide (CID 67395305) is 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide is CNC(=O)c1ccc2oc(-c3cc(-c4cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5cc4N(C)S(C)(=O)=O)ccc3OC)nc2c1.

What is the InChIKey of 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide?

The InChIKey is ARYHFGKKIPBIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O7S/c1-36-32(40)20-9-13-28-25(15-20)38-34(46-28)24-14-19(8-12-27(24)44-4)22-16-23-29(17-26(22)39(3)47(5,42)43)45-31(30(23)33(41)37-2)18-6-10-21(35)11-7-18/h6-17H,1-5H3,(H,36,40)(H,37,41).

What are the key properties of 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide?

2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 656.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 67395305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).