5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide

C25H31FN4O5S2 — CID 129202685

About 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide

5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 129202685) has the molecular formula C25H31FN4O5S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 129202685
• Molecular Formula: C25H31FN4O5S2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.17
• IUPAC Name: 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
• SMILES: CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCCN1CCCCS1=O)S(C)(=O)=O
• InChI: InChI=1S/C25H31FN4O5S2/c1-4-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(3,33)34)14-7-13-29-12-5-6-15-36(29)32/h8-11,16H,4-7,12-15H2,1-3H3,(H,27,31)
• InChIKey: MDJNDJIKGDLFQO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide (CID 129202685) is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide is CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCCN1CCCCS1=O)S(C)(=O)=O.

What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is MDJNDJIKGDLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S2/c1-4-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(3,33)34)14-7-13-29-12-5-6-15-36(29)32/h8-11,16H,4-7,12-15H2,1-3H3,(H,27,31).

What are the key properties of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?

5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 129202685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).