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

C13H22N4O3S2 — CID 100713441

IUPACN-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)NC2CCCCCC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)11(18)14-12-15-16-13(21-12)22(19,20)17-10-7-5-3-4-6-8-10/h9-10,17H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyWQGYOEMHPIMQOA-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.13
Rot. Bonds5

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

N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100713441) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID100713441
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)NC2CCCCCC2)s1
InChIInChI=1S/C13H22N4O3S2/c1-9(2)11(18)14-12-15-16-13(21-12)22(19,20)17-10-7-5-3-4-6-8-10/h9-10,17H,3-8H2,1-2H3,(H,14,15,18)
InChIKeyWQGYOEMHPIMQOA-UHFFFAOYSA-N
XLogP2.13
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.13
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

N-[5-[3-[(2R)-2-ethylpiperidin-1-yl]propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100582266
N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100531035
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125052572
N-[5-[(2,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100771093
2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100749760
N-[5-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106364604
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
2-methyl-N-[5-[1-(4-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133163056
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100566599

Frequently Asked Questions

What is the IUPAC name of N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100713441) is N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)NC2CCCCCC2)s1.
What is the InChIKey of N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is WQGYOEMHPIMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-9(2)11(18)14-12-15-16-13(21-12)22(19,20)17-10-7-5-3-4-6-8-10/h9-10,17H,3-8H2,1-2H3,(H,14,15,18).
What are the key properties of N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 346.48 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).