N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide

C21H26FN3O5S — CID 123393725

About N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide

N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 123393725) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
• PubChem CID: 123393725
• Molecular Formula: C21H26FN3O5S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.16
• IUPAC Name: N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
• SMILES: Cc1ccc(Nc2c(NS(=O)(=O)C3(CCCO)CC3)c3n(c(=O)c2C)CCO3)c(F)c1
• InChI: InChI=1S/C21H26FN3O5S/c1-13-4-5-16(15(22)12-13)23-17-14(2)19(27)25-9-11-30-20(25)18(17)24-31(28,29)21(7-8-21)6-3-10-26/h4-5,12,23-24,26H,3,6-11H2,1-2H3
• InChIKey: BFIVDOKABLNURQ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?

The IUPAC name of N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (CID 123393725) is N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.

What is the SMILES notation for N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?

The canonical SMILES for N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is Cc1ccc(Nc2c(NS(=O)(=O)C3(CCCO)CC3)c3n(c(=O)c2C)CCO3)c(F)c1.

What is the InChIKey of N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?

The InChIKey is BFIVDOKABLNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-13-4-5-16(15(22)12-13)23-17-14(2)19(27)25-9-11-30-20(25)18(17)24-31(28,29)21(7-8-21)6-3-10-26/h4-5,12,23-24,26H,3,6-11H2,1-2H3.

What are the key properties of N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?

N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 451.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 123393725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).