3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide

C25H25N5O4S — CID 21218735

IUPAC3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1
InChIInChI=1S/C25H25N5O4S/c1-15-12-16(19-8-3-4-9-22(19)35(28,32)33)10-11-20(15)29-24(31)25(2)14-21(30-34-25)17-6-5-7-18(13-17)23(26)27/h3-13H,14H2,1-2H3,(H3,26,27)(H,29,31)(H2,28,32,33)
InChIKeyYRJHPUSAPOJDBW-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.12
Rot. Bonds6

About 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 21218735) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID21218735
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1
InChIInChI=1S/C25H25N5O4S/c1-15-12-16(19-8-3-4-9-22(19)35(28,32)33)10-11-20(15)29-24(31)25(2)14-21(30-34-25)17-6-5-7-18(13-17)23(26)27/h3-13H,14H2,1-2H3,(H3,26,27)(H,29,31)(H2,28,32,33)
InChIKeyYRJHPUSAPOJDBW-UHFFFAOYSA-N
XLogP3.12
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (CID 21218735) is 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(C)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is YRJHPUSAPOJDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-15-12-16(19-8-3-4-9-22(19)35(28,32)33)10-11-20(15)29-24(31)25(2)14-21(30-34-25)17-6-5-7-18(13-17)23(26)27/h3-13H,14H2,1-2H3,(H3,26,27)(H,29,31)(H2,28,32,33).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 21218735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).