3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

C21H21F3N4O5S — CID 25498374

About 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 25498374) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
• PubChem CID: 25498374
• Molecular Formula: C21H21F3N4O5S
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.12
• IUPAC Name: 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
• SMILES: Cc1noc2ncc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OCC(F)(F)F)cc12
• InChI: InChI=1S/C21H21F3N4O5S/c1-13-16-9-14(11-25-20(16)33-27-13)19(29)26-17-10-15(5-6-18(17)32-12-21(22,23)24)34(30,31)28-7-3-2-4-8-28/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,26,29)
• InChIKey: HOMZINWYTFORPI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The IUPAC name of 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 25498374) is 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The canonical SMILES for 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is Cc1noc2ncc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OCC(F)(F)F)cc12.

What is the InChIKey of 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

The InChIKey is HOMZINWYTFORPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-13-16-9-14(11-25-20(16)33-27-13)19(29)26-17-10-15(5-6-18(17)32-12-21(22,23)24)34(30,31)28-7-3-2-4-8-28/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,26,29).

What are the key properties of 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?

3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 25498374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).