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

C19H20N4O3S2 — CID 100563510

IUPAC4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-14-9-11-16(12-10-14)17(24)21-18-22-23-19(27-18)28(25,26)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13H2,1H3,(H,21,22,24)
InChIKeyMSWSXSNZOYLZGV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.01
Rot. Bonds8

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

4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100563510) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100563510
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccccc3)s2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-14-9-11-16(12-10-14)17(24)21-18-22-23-19(27-18)28(25,26)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13H2,1H3,(H,21,22,24)
InChIKeyMSWSXSNZOYLZGV-UHFFFAOYSA-N
XLogP3.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100606301
2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100514267
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100563510) is 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccccc3)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MSWSXSNZOYLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-14-9-11-16(12-10-14)17(24)21-18-22-23-19(27-18)28(25,26)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13H2,1H3,(H,21,22,24).
What are the key properties of 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100563510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).