3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

C21H18N6O4S — CID 50762293

IUPAC3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCn3c(-c4ccncc4)nc4cccnc43)ccc21
InChIInChI=1S/C21H18N6O4S/c1-26-17-5-4-15(13-18(17)31-21(26)28)32(29,30)24-11-12-27-19(14-6-9-22-10-7-14)25-16-3-2-8-23-20(16)27/h2-10,13,24H,11-12H2,1H3
InChIKeyFOSGOVNXZJUOTK-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.92
Rot. Bonds6

About 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 50762293) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
PubChem CID50762293
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCn3c(-c4ccncc4)nc4cccnc43)ccc21
InChIInChI=1S/C21H18N6O4S/c1-26-17-5-4-15(13-18(17)31-21(26)28)32(29,30)24-11-12-27-19(14-6-9-22-10-7-14)25-16-3-2-8-23-20(16)27/h2-10,13,24H,11-12H2,1H3
InChIKeyFOSGOVNXZJUOTK-UHFFFAOYSA-N
XLogP1.92
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 50762293) is 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCn3c(-c4ccncc4)nc4cccnc43)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is FOSGOVNXZJUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-26-17-5-4-15(13-18(17)31-21(26)28)32(29,30)24-11-12-27-19(14-6-9-22-10-7-14)25-16-3-2-8-23-20(16)27/h2-10,13,24H,11-12H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?
3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 450.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 50762293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).