2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H22N4O3S2 — CID 133235445

IUPAC2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1
InChIInChI=1S/C16H22N4O3S2/c1-5-12(11-9-7-6-8-10-11)20-25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h6-10,12,20H,5H2,1-4H3,(H,17,18,21)
InChIKeyKCFAWLXGNXTLGA-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.95
Rot. Bonds6

About 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133235445) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133235445
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1
InChIInChI=1S/C16H22N4O3S2/c1-5-12(11-9-7-6-8-10-11)20-25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h6-10,12,20H,5H2,1-4H3,(H,17,18,21)
InChIKeyKCFAWLXGNXTLGA-UHFFFAOYSA-N
XLogP2.95
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.95
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

2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100509135
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
N-[5-[1-(2,4-dimethylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133251797
N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100586107
N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187262
2-methyl-N-[5-[1-(4-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133163056
N-[5-[[(1R)-1-(2-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100514128
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100648037
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 133235445) is 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KCFAWLXGNXTLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-5-12(11-9-7-6-8-10-11)20-25(22,23)15-19-18-14(24-15)17-13(21)16(2,3)4/h6-10,12,20H,5H2,1-4H3,(H,17,18,21).
What are the key properties of 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 382.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133235445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).