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

C22H26N4O3S2 — CID 100514267

IUPAC2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C22H26N4O3S2/c1-15(2)18-12-10-17(11-13-18)8-6-14-23-31(28,29)22-26-25-21(30-22)24-20(27)19-9-5-4-7-16(19)3/h4-5,7,9-13,15,23H,6,8,14H2,1-3H3,(H,24,25,27)
InChIKeyHFXVFPONJJDSBU-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.13
Rot. Bonds9

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

2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100514267) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100514267
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C22H26N4O3S2/c1-15(2)18-12-10-17(11-13-18)8-6-14-23-31(28,29)22-26-25-21(30-22)24-20(27)19-9-5-4-7-16(19)3/h4-5,7,9-13,15,23H,6,8,14H2,1-3H3,(H,24,25,27)
InChIKeyHFXVFPONJJDSBU-UHFFFAOYSA-N
XLogP4.13
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.13
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'}

Analyze 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide 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

2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
2-chloro-N-[5-[3-(2-ethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100605702
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
2-methyl-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100772136
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100514267) is 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)s1.
What is the InChIKey of 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HFXVFPONJJDSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-15(2)18-12-10-17(11-13-18)8-6-14-23-31(28,29)22-26-25-21(30-22)24-20(27)19-9-5-4-7-16(19)3/h4-5,7,9-13,15,23H,6,8,14H2,1-3H3,(H,24,25,27).
What are the key properties of 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 458.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100514267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).