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

C14H18N4O3S2 — CID 22518032

IUPACN-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2C)s1
InChIInChI=1S/C14H18N4O3S2/c1-4-7-12(19)15-13-16-17-14(22-13)23(20,21)18(3)11-9-6-5-8-10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,15,16,19)
InChIKeyJFNPAHSDXAWZNN-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.41
Rot. Bonds6

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

N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 22518032) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID22518032
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC NameN-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2C)s1
InChIInChI=1S/C14H18N4O3S2/c1-4-7-12(19)15-13-16-17-14(22-13)23(20,21)18(3)11-9-6-5-8-10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,15,16,19)
InChIKeyJFNPAHSDXAWZNN-UHFFFAOYSA-N
XLogP2.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.41
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-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518029
3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518022
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 22518004
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
2-(2-chlorophenoxy)-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 22518013
2-(4-fluorophenoxy)-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 22518072
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100693016

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 22518032) is N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2C)s1.
What is the InChIKey of N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is JFNPAHSDXAWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-4-7-12(19)15-13-16-17-14(22-13)23(20,21)18(3)11-9-6-5-8-10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,15,16,19).
What are the key properties of N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 354.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 22518032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).