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

C23H21N11O4S — CID 10580222

IUPAC3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35)
InChIKeyIGNSBDLQAZHCTR-UHFFFAOYSA-N
MW547.56 g/mol
LogP0.26
Rot. Bonds8

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

3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 10580222) has the molecular formula C23H21N11O4S and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID10580222
Molecular FormulaC23H21N11O4S
Molecular Weight547.56 g/mol
Exact Mass547.15
IUPAC Name3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35)
InChIKeyIGNSBDLQAZHCTR-UHFFFAOYSA-N
XLogP0.26
TPSA230.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 10580222) is 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is IGNSBDLQAZHCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35).
What are the key properties of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10580222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).