4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H24N4O4S2 — CID 100564543

IUPAC4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-4-16-7-11-18(12-8-16)29-14-13-22-31(27,28)21-25-24-20(30-21)23-19(26)17-9-5-15(2)6-10-17/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,24,26)
InChIKeyZVLVDNVWHCAFEU-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.41
Rot. Bonds10

About 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100564543) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100564543
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-4-16-7-11-18(12-8-16)29-14-13-22-31(27,28)21-25-24-20(30-21)23-19(26)17-9-5-15(2)6-10-17/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,24,26)
InChIKeyZVLVDNVWHCAFEU-UHFFFAOYSA-N
XLogP3.41
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
N-[5-[2-(4-fluorophenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100563526
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100564543) is 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZVLVDNVWHCAFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-4-16-7-11-18(12-8-16)29-14-13-22-31(27,28)21-25-24-20(30-21)23-19(26)17-9-5-15(2)6-10-17/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 460.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100564543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).