N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C26H18F4N4O4S — CID 19493782

About N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493782) has the molecular formula C26H18F4N4O4S and a molecular weight of 558.51 g/mol. Its IUPAC name is N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19493782
• Molecular Formula: C26H18F4N4O4S
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.10
• IUPAC Name: N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: COc1ccccc1C1=NOC(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccc(F)cc4)c23)C1
• InChI: InChI=1S/C26H18F4N4O4S/c1-37-17-5-3-2-4-14(17)16-11-18(38-34-16)24(36)33-21-20-15(12-6-8-13(27)9-7-12)10-19(26(28,29)30)32-25(20)39-22(21)23(31)35/h2-10,18H,11H2,1H3,(H2,31,35)(H,33,36)
• InChIKey: UZYHSISYSVESBT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 115.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493782) is N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccccc1C1=NOC(C(=O)Nc2c(C(N)=O)sc3nc(C(F)(F)F)cc(-c4ccc(F)cc4)c23)C1.

What is the InChIKey of N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is UZYHSISYSVESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O4S/c1-37-17-5-3-2-4-14(17)16-11-18(38-34-16)24(36)33-21-20-15(12-6-8-13(27)9-7-12)10-19(26(28,29)30)32-25(20)39-22(21)23(31)35/h2-10,18H,11H2,1H3,(H2,31,35)(H,33,36).

What are the key properties of N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 558.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-carbamoyl-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridin-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).