5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide

C23H24N4O4S — CID 2127746

IUPAC5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-16-21(22(26-31-16)17-8-4-2-5-9-17)23(28)25-18-11-13-19(14-12-18)32(29,30)27-20-10-6-3-7-15-24-20/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyLHVAYBFJTTVSPI-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.15
Rot. Bonds5

About 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 2127746) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID2127746
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C23H24N4O4S/c1-16-21(22(26-31-16)17-8-4-2-5-9-17)23(28)25-18-11-13-19(14-12-18)32(29,30)27-20-10-6-3-7-15-24-20/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyLHVAYBFJTTVSPI-UHFFFAOYSA-N
XLogP4.15
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide (CID 2127746) is 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is LHVAYBFJTTVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-16-21(22(26-31-16)17-8-4-2-5-9-17)23(28)25-18-11-13-19(14-12-18)32(29,30)27-20-10-6-3-7-15-24-20/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide?
5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2127746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).