3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C22H22N4O4S2 — CID 24612649

IUPAC3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(-c2ccc(C)s2)nc2onc(C)c12
InChIInChI=1S/C22H22N4O4S2/c1-13-8-9-19(31-13)18-10-17(20-14(2)26-30-22(20)25-18)21(27)24-11-15-6-4-5-7-16(15)12-32(28,29)23-3/h4-10,23H,11-12H2,1-3H3,(H,24,27)
InChIKeyBMKQRLYMEKICIJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.55
Rot. Bonds7

About 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 24612649) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID24612649
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(-c2ccc(C)s2)nc2onc(C)c12
InChIInChI=1S/C22H22N4O4S2/c1-13-8-9-19(31-13)18-10-17(20-14(2)26-30-22(20)25-18)21(27)24-11-15-6-4-5-7-16(15)12-32(28,29)23-3/h4-10,23H,11-12H2,1-3H3,(H,24,27)
InChIKeyBMKQRLYMEKICIJ-UHFFFAOYSA-N
XLogP3.55
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 24612649) is 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(-c2ccc(C)s2)nc2onc(C)c12.
What is the InChIKey of 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is BMKQRLYMEKICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-13-8-9-19(31-13)18-10-17(20-14(2)26-30-22(20)25-18)21(27)24-11-15-6-4-5-7-16(15)12-32(28,29)23-3/h4-10,23H,11-12H2,1-3H3,(H,24,27).
What are the key properties of 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 24612649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).