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

C21H24N4O3S2 — CID 100536199

IUPAC2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)s1
InChIInChI=1S/C21H24N4O3S2/c1-14(2)13-18(16-10-5-4-6-11-16)25-30(27,28)21-24-23-20(29-21)22-19(26)17-12-8-7-9-15(17)3/h4-12,14,18,25H,13H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyFSYHZXWSANFOTR-SFHVURJKSA-N
MW444.58 g/mol
LogP4.16
Rot. Bonds8

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

2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100536199) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100536199
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)s1
InChIInChI=1S/C21H24N4O3S2/c1-14(2)13-18(16-10-5-4-6-11-16)25-30(27,28)21-24-23-20(29-21)22-19(26)17-12-8-7-9-15(17)3/h4-12,14,18,25H,13H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyFSYHZXWSANFOTR-SFHVURJKSA-N
XLogP4.16
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2-methyl-N-[5-[3-(4-propan-2-ylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100514267
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100536199) is 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)s1.
What is the InChIKey of 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FSYHZXWSANFOTR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-14(2)13-18(16-10-5-4-6-11-16)25-30(27,28)21-24-23-20(29-21)22-19(26)17-12-8-7-9-15(17)3/h4-12,14,18,25H,13H2,1-3H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100536199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).