N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C16H22N4O4S2 — CID 100648037

IUPACN-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C16H22N4O4S2/c1-10(11-8-6-7-9-12(11)24-5)20-26(22,23)15-19-18-14(25-15)17-13(21)16(2,3)4/h6-10,20H,1-5H3,(H,17,18,21)/t10-/m0/s1
InChIKeyVKZMSPJFFSBLAH-JTQLQIEISA-N
MW398.51 g/mol
LogP2.57
Rot. Bonds6

About N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 100648037) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID100648037
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC NameN-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1
InChIInChI=1S/C16H22N4O4S2/c1-10(11-8-6-7-9-12(11)24-5)20-26(22,23)15-19-18-14(25-15)17-13(21)16(2,3)4/h6-10,20H,1-5H3,(H,17,18,21)/t10-/m0/s1
InChIKeyVKZMSPJFFSBLAH-JTQLQIEISA-N
XLogP2.57
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.57
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

N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133162457
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
2,2-dimethyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133199633
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187650
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133202578
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133161502
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
N-[5-[(2-ethylsulfanylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100586107
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100755260
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 100648037) is N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is COc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1.
What is the InChIKey of N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is VKZMSPJFFSBLAH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-10(11-8-6-7-9-12(11)24-5)20-26(22,23)15-19-18-14(25-15)17-13(21)16(2,3)4/h6-10,20H,1-5H3,(H,17,18,21)/t10-/m0/s1.
What are the key properties of N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 398.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100648037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).