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

C13H16N4O3S2 — CID 22517468

IUPAC3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H16N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H,14,15,18)
InChIKeyONVGXRWDKOZXLK-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.32
Rot. Bonds6

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

3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 22517468) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID22517468
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H16N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H,14,15,18)
InChIKeyONVGXRWDKOZXLK-UHFFFAOYSA-N
XLogP2.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 22517468) is 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1.
What is the InChIKey of 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is ONVGXRWDKOZXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-9(2)8-11(18)14-12-15-16-13(21-12)22(19,20)17-10-6-4-3-5-7-10/h3-7,9,17H,8H2,1-2H3,(H,14,15,18).
What are the key properties of 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 340.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 22517468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).