1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

C25H21N5O6S — CID 90504744

About 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide

1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 90504744) has the molecular formula C25H21N5O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 90504744
• Molecular Formula: C25H21N5O6S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.12
• IUPAC Name: 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3(c4cc(-c5ccc6c(c5)OCO6)on4)CC3)cc2)n1
• InChI: InChI=1S/C25H21N5O6S/c1-15-8-11-26-24(27-15)30-37(32,33)18-5-3-17(4-6-18)28-23(31)25(9-10-25)22-13-20(36-29-22)16-2-7-19-21(12-16)35-14-34-19/h2-8,11-13H,9-10,14H2,1H3,(H,28,31)(H,26,27,30)
• InChIKey: NYJBEGLDGUINFL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 145.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide (CID 90504744) is 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3(c4cc(-c5ccc6c(c5)OCO6)on4)CC3)cc2)n1.

What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is NYJBEGLDGUINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6S/c1-15-8-11-26-24(27-15)30-37(32,33)18-5-3-17(4-6-18)28-23(31)25(9-10-25)22-13-20(36-29-22)16-2-7-19-21(12-16)35-14-34-19/h2-8,11-13H,9-10,14H2,1H3,(H,28,31)(H,26,27,30).

What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide?

1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 519.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90504744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).