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

C24H24N6O5S — CID 10436294

IUPAC3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H24N6O5S/c1-34-14-24(12-19(30-35-24)15-5-4-6-16(11-15)22(25)26)23(31)29-21-10-9-17(13-28-21)18-7-2-3-8-20(18)36(27,32)33/h2-11,13H,12,14H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
InChIKeyDEKNGEPVVQKQJB-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.83
Rot. Bonds8

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

3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 10436294) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID10436294
Molecular FormulaC24H24N6O5S
Molecular Weight508.56 g/mol
Exact Mass508.15
IUPAC Name3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H24N6O5S/c1-34-14-24(12-19(30-35-24)15-5-4-6-16(11-15)22(25)26)23(31)29-21-10-9-17(13-28-21)18-7-2-3-8-20(18)36(27,32)33/h2-11,13H,12,14H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
InChIKeyDEKNGEPVVQKQJB-UHFFFAOYSA-N
XLogP1.83
TPSA182.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 100937647
3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
CID 10556085
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10770527
2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 21218717
3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
CID 100937648
methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate
CID 21218753
[amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
CID 10770844
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 21218735
3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10580396
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 10604270
(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
CID 101336907

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide (CID 10436294) is 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(COC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is DEKNGEPVVQKQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-34-14-24(12-19(30-35-24)15-5-4-6-16(11-15)22(25)26)23(31)29-21-10-9-17(13-28-21)18-7-2-3-8-20(18)36(27,32)33/h2-11,13H,12,14H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10436294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).