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

C24H22N10O4S — CID 10794450

IUPAC3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
InChIKeyNWIZWPMWIKFVDY-UHFFFAOYSA-N
MW546.57 g/mol
LogP0.87
Rot. Bonds8

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

3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 10794450) has the molecular formula C24H22N10O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
PubChem CID10794450
Molecular FormulaC24H22N10O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
InChIKeyNWIZWPMWIKFVDY-UHFFFAOYSA-N
XLogP0.87
TPSA217.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 10794450) is 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
The InChIKey is NWIZWPMWIKFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35).
What are the key properties of 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10794450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).