N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

C18H18N4O4S2 — CID 22518014

IUPACN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1
InChIInChI=1S/C18H18N4O4S2/c1-13(26-15-11-7-4-8-12-15)16(23)19-17-20-21-18(27-17)28(24,25)22(2)14-9-5-3-6-10-14/h3-13H,1-2H3,(H,19,20,23)
InChIKeyVXIKWTRWPRTGRV-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.77
Rot. Bonds7

About N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide

N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (PubChem CID 22518014) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
PubChem CID22518014
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1
InChIInChI=1S/C18H18N4O4S2/c1-13(26-15-11-7-4-8-12-15)16(23)19-17-20-21-18(27-17)28(24,25)22(2)14-9-5-3-6-10-14/h3-13H,1-2H3,(H,19,20,23)
InChIKeyVXIKWTRWPRTGRV-UHFFFAOYSA-N
XLogP2.77
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,3-Dihydro-1H-indole-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-(4-fluorophenoxy)acetamide
CID 16017456
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-(3-methylphenoxy)acetamide
CID 16017327
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-phenoxyacetamide
CID 16017379
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-(2-methylphenoxy)acetamide
CID 16017381
N-[5-(2,3-Dihydro-1H-indole-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-(3-methylphenoxy)acetamide
CID 16017434
N-{5-[Methyl(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-phenoxypropanamide
CID 16017442
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-(4-fluorophenoxy)acetamide
CID 16017504
2-phenoxy-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16017517
2-Phenoxy-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]propanamide
CID 22517522
2-(2-Fluorophenoxy)-N-{5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}acetamide
CID 22518012
N-(5-{[isobutyl(4-methoxyphenyl)amino]sulfonyl}-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 22518112
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-3-methylbutanamide
CID 22518131

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The IUPAC name of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide (CID 22518014) is N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide.
What is the SMILES notation for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The canonical SMILES for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1.
What is the InChIKey of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
The InChIKey is VXIKWTRWPRTGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-13(26-15-11-7-4-8-12-15)16(23)19-17-20-21-18(27-17)28(24,25)22(2)14-9-5-3-6-10-14/h3-13H,1-2H3,(H,19,20,23).
What are the key properties of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide?
N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide has a molecular weight of 418.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide is sourced from PubChem (CID 22518014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).