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

C17H24N4O4S2 — CID 133199633

IUPAC2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccccc1OCC(C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C17H24N4O4S2/c1-11-8-6-7-9-13(11)25-10-12(2)21-27(23,24)16-20-19-15(26-16)18-14(22)17(3,4)5/h6-9,12,21H,10H2,1-5H3,(H,18,19,22)
InChIKeyWLRFUYGZYPLNOO-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.58
Rot. Bonds7

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

2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133199633) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133199633
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccccc1OCC(C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C17H24N4O4S2/c1-11-8-6-7-9-13(11)25-10-12(2)21-27(23,24)16-20-19-15(26-16)18-14(22)17(3,4)5/h6-9,12,21H,10H2,1-5H3,(H,18,19,22)
InChIKeyWLRFUYGZYPLNOO-UHFFFAOYSA-N
XLogP2.58
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981
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
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565619
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100769210
2-chloro-N-[5-[[(2R)-1-(4-methylphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625323
2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100509135

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 133199633) is 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccccc1OCC(C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is WLRFUYGZYPLNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-11-8-6-7-9-13(11)25-10-12(2)21-27(23,24)16-20-19-15(26-16)18-14(22)17(3,4)5/h6-9,12,21H,10H2,1-5H3,(H,18,19,22).
What are the key properties of 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 412.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133199633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).