3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide

C21H19N5O5S — CID 46384177

IUPAC3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cnc23)cc1
InChIInChI=1S/C21H19N5O5S/c1-13-2-4-14(5-3-13)18-19-20(31-25-18)21(28)26(12-23-19)11-10-17(27)24-15-6-8-16(9-7-15)32(22,29)30/h2-9,12H,10-11H2,1H3,(H,24,27)(H2,22,29,30)
InChIKeyUFESTKQZSCTRQD-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.04
Rot. Bonds6

About 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide

3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 46384177) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID46384177
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cnc23)cc1
InChIInChI=1S/C21H19N5O5S/c1-13-2-4-14(5-3-13)18-19-20(31-25-18)21(28)26(12-23-19)11-10-17(27)24-15-6-8-16(9-7-15)32(22,29)30/h2-9,12H,10-11H2,1H3,(H,24,27)(H2,22,29,30)
InChIKeyUFESTKQZSCTRQD-UHFFFAOYSA-N
XLogP2.04
TPSA150.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide (CID 46384177) is 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide is Cc1ccc(-c2noc3c(=O)n(CCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cnc23)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is UFESTKQZSCTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-13-2-4-14(5-3-13)18-19-20(31-25-18)21(28)26(12-23-19)11-10-17(27)24-15-6-8-16(9-7-15)32(22,29)30/h2-9,12H,10-11H2,1H3,(H,24,27)(H2,22,29,30).
What are the key properties of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide?
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 453.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 46384177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).