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

C19H20N4O3S2 — CID 22518004

IUPACN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-16(14-10-6-4-7-11-14)17(24)20-18-21-22-19(27-18)28(25,26)23(2)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3,(H,20,21,24)
InChIKeyXENQPYGPMKCTTC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.50
Rot. Bonds7

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

N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (PubChem CID 22518004) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
PubChem CID22518004
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-3-16(14-10-6-4-7-11-14)17(24)20-18-21-22-19(27-18)28(25,26)23(2)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3,(H,20,21,24)
InChIKeyXENQPYGPMKCTTC-UHFFFAOYSA-N
XLogP3.50
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 22518007
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
2-(2-chlorophenoxy)-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 22518013
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
(2R)-N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51435967
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2972072
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide
CID 7398333
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The IUPAC name of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (CID 22518004) is N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The canonical SMILES for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is CCC(C(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The InChIKey is XENQPYGPMKCTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-3-16(14-10-6-4-7-11-14)17(24)20-18-21-22-19(27-18)28(25,26)23(2)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3,(H,20,21,24).
What are the key properties of N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide has a molecular weight of 416.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 22518004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).