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

C27H29N5O5S — CID 10770527

IUPAC3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COCCC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIInChI=1S/C27H29N5O5S/c1-2-14-36-17-27(16-23(32-37-27)19-6-5-7-20(15-19)25(28)29)26(33)31-21-12-10-18(11-13-21)22-8-3-4-9-24(22)38(30,34)35/h3-13,15H,2,14,16-17H2,1H3,(H3,28,29)(H,31,33)(H2,30,34,35)
InChIKeyKNDRHFIIOXMOMD-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.21
Rot. Bonds10

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

3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 10770527) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID10770527
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(C2=NOC(COCCC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIInChI=1S/C27H29N5O5S/c1-2-14-36-17-27(16-23(32-37-27)19-6-5-7-20(15-19)25(28)29)26(33)31-21-12-10-18(11-13-21)22-8-3-4-9-24(22)38(30,34)35/h3-13,15H,2,14,16-17H2,1H3,(H3,28,29)(H,31,33)(H2,30,34,35)
InChIKeyKNDRHFIIOXMOMD-UHFFFAOYSA-N
XLogP3.21
TPSA169.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-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

Related Compounds

3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
3-(3-carbamimidoylphenyl)-5-(ethoxymethyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
CID 10556085
3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
CID 10436294
2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 100937647
2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 21218717
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 11801427
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(3-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 10604270
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
3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10580396
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 21218735
3-(3-carbamimidoylphenyl)-5-methyl-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-4H-1,2-oxazole-5-carboxamide
CID 100937648
methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 21218714

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide (CID 10770527) is 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(COCCC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is KNDRHFIIOXMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-2-14-36-17-27(16-23(32-37-27)19-6-5-7-20(15-19)25(28)29)26(33)31-21-12-10-18(11-13-21)22-8-3-4-9-24(22)38(30,34)35/h3-13,15H,2,14,16-17H2,1H3,(H3,28,29)(H,31,33)(H2,30,34,35).
What are the key properties of 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide?
3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-(propoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10770527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).