2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C17H24N4O3S2 — CID 100509135

IUPAC2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(C)cc1
InChIInChI=1S/C17H24N4O3S2/c1-6-13(12-9-7-11(2)8-10-12)21-26(23,24)16-20-19-15(25-16)18-14(22)17(3,4)5/h7-10,13,21H,6H2,1-5H3,(H,18,19,22)/t13-/m0/s1
InChIKeyNOCOPDOEBNZSEY-ZDUSSCGKSA-N
MW396.54 g/mol
LogP3.26
Rot. Bonds6

About 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100509135) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100509135
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(C)cc1
InChIInChI=1S/C17H24N4O3S2/c1-6-13(12-9-7-11(2)8-10-12)21-26(23,24)16-20-19-15(25-16)18-14(22)17(3,4)5/h7-10,13,21H,6H2,1-5H3,(H,18,19,22)/t13-/m0/s1
InChIKeyNOCOPDOEBNZSEY-ZDUSSCGKSA-N
XLogP3.26
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.26
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-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
2-methyl-N-[5-[1-(4-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133163056
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
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
N-[5-[[(1R)-1-(2-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100514128
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133161502
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100648037
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100509135) is 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CC[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NOCOPDOEBNZSEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-6-13(12-9-7-11(2)8-10-12)21-26(23,24)16-20-19-15(25-16)18-14(22)17(3,4)5/h7-10,13,21H,6H2,1-5H3,(H,18,19,22)/t13-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 3.26, 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-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100509135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).