4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C19H19FN4O4S2 — CID 123291780

About 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 123291780) has the molecular formula C19H19FN4O4S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 123291780
• Molecular Formula: C19H19FN4O4S2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.08
• IUPAC Name: 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• SMILES: Cc1cc(OC(C)F)cnc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
• InChI: InChI=1S/C19H19FN4O4S2/c1-12-9-14(28-13(2)20)11-22-18(12)24-6-7-27-17-10-15(3-4-16(17)24)30(25,26)23-19-21-5-8-29-19/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,23)
• InChIKey: BLPKVHBLHQHOGN-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 123291780) is 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cc1cc(OC(C)F)cnc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21.

What is the InChIKey of 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The InChIKey is BLPKVHBLHQHOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S2/c1-12-9-14(28-13(2)20)11-22-18(12)24-6-7-27-17-10-15(3-4-16(17)24)30(25,26)23-19-21-5-8-29-19/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,23).

What are the key properties of 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-fluoroethoxy)-3-methyl-2-pyridinyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 123291780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).