N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C13H16N4O3S2 — CID 100735030

IUPACN-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C13H16N4O3S2/c1-4-10(18)14-12-15-16-13(21-12)22(19,20)17-11-8(2)6-5-7-9(11)3/h5-7,17H,4H2,1-3H3,(H,14,15,18)
InChIKeyOGWBROIGLCRNGW-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.30
Rot. Bonds5

About N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100735030) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100735030
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC NameN-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2c(C)cccc2C)s1
InChIInChI=1S/C13H16N4O3S2/c1-4-10(18)14-12-15-16-13(21-12)22(19,20)17-11-8(2)6-5-7-9(11)3/h5-7,17H,4H2,1-3H3,(H,14,15,18)
InChIKeyOGWBROIGLCRNGW-UHFFFAOYSA-N
XLogP2.30
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.30
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-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100546980
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
N-[5-[(2,6-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110300325
N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100596907
N-[5-(3-naphthalen-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100760488
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100769210
N-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 71392216
N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100595328
N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 22518032
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100568826

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100735030) is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)Nc2c(C)cccc2C)s1.
What is the InChIKey of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is OGWBROIGLCRNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-4-10(18)14-12-15-16-13(21-12)22(19,20)17-11-8(2)6-5-7-9(11)3/h5-7,17H,4H2,1-3H3,(H,14,15,18).
What are the key properties of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 340.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100735030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).