3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide

C24H25N7O5S — CID 10556085

IUPAC3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COCC)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H25N7O5S/c1-2-35-14-24(11-19(31-36-24)15-6-5-7-16(10-15)21(25)26)22(32)30-23-28-12-17(13-29-23)18-8-3-4-9-20(18)37(27,33)34/h3-10,12-13H,2,11,14H2,1H3,(H3,25,26)(H2,27,33,34)(H,28,29,30,32)
InChIKeyCAVVVGRCMBUNHS-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.61
Rot. Bonds9

About 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 10556085) has the molecular formula C24H25N7O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
PubChem CID10556085
Molecular FormulaC24H25N7O5S
Molecular Weight523.58 g/mol
Exact Mass523.16
IUPAC Name3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COCC)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H25N7O5S/c1-2-35-14-24(11-19(31-36-24)15-6-5-7-16(10-15)21(25)26)22(32)30-23-28-12-17(13-29-23)18-8-3-4-9-20(18)37(27,33)34/h3-10,12-13H,2,11,14H2,1H3,(H3,25,26)(H2,27,33,34)(H,28,29,30,32)
InChIKeyCAVVVGRCMBUNHS-UHFFFAOYSA-N
XLogP1.61
TPSA195.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide (CID 10556085) is 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(COCC)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is CAVVVGRCMBUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S/c1-2-35-14-24(11-19(31-36-24)15-6-5-7-16(10-15)21(25)26)22(32)30-23-28-12-17(13-29-23)18-8-3-4-9-20(18)37(27,33)34/h3-10,12-13H,2,11,14H2,1H3,(H3,25,26)(H2,27,33,34)(H,28,29,30,32).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10556085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).