N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C16H22N4O3S2 — CID 22518145

IUPACN-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C16H22N4O3S2/c1-6-20(13-8-11(4)7-12(5)9-13)25(22,23)16-19-18-15(24-16)17-14(21)10(2)3/h7-10H,6H2,1-5H3,(H,17,18,21)
InChIKeyOKABEMAFHUXGEV-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.96
Rot. Bonds6

About N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 22518145) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID22518145
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C16H22N4O3S2/c1-6-20(13-8-11(4)7-12(5)9-13)25(22,23)16-19-18-15(24-16)17-14(21)10(2)3/h7-10H,6H2,1-5H3,(H,17,18,21)
InChIKeyOKABEMAFHUXGEV-UHFFFAOYSA-N
XLogP2.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 22518145) is N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1.
What is the InChIKey of N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is OKABEMAFHUXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-6-20(13-8-11(4)7-12(5)9-13)25(22,23)16-19-18-15(24-16)17-14(21)10(2)3/h7-10H,6H2,1-5H3,(H,17,18,21).
What are the key properties of N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 382.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 22518145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).