N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C9H16N4O5S2 — CID 107866792

IUPACN-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C9H16N4O5S2/c1-3-9(4-14,5-15)13-20(17,18)8-12-11-7(19-8)10-6(2)16/h13-15H,3-5H2,1-2H3,(H,10,11,16)
InChIKeyLNCRJTBOTDQYBC-UHFFFAOYSA-N
MW324.38 g/mol
LogP-1.09
Rot. Bonds7

About N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 107866792) has the molecular formula C9H16N4O5S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID107866792
Molecular FormulaC9H16N4O5S2
Molecular Weight324.38 g/mol
Exact Mass324.06
IUPAC NameN-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIInChI=1S/C9H16N4O5S2/c1-3-9(4-14,5-15)13-20(17,18)8-12-11-7(19-8)10-6(2)16/h13-15H,3-5H2,1-2H3,(H,10,11,16)
InChIKeyLNCRJTBOTDQYBC-UHFFFAOYSA-N
XLogP-1.09
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-chloro-2-methylpropan-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 113383322
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315
N-[5-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106364604
3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 113383289
N-[5-(2-methoxyethoxysulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110417348
N-[5-[(2,6-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110300325
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid
CID 107145053
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
N-[5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106157438
N-[5-[(5-amino-2,2-dimethylpentyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106141866
N-[5-(hex-5-yn-3-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 113477608

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 107866792) is N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CCC(CO)(CO)NS(=O)(=O)c1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is LNCRJTBOTDQYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O5S2/c1-3-9(4-14,5-15)13-20(17,18)8-12-11-7(19-8)10-6(2)16/h13-15H,3-5H2,1-2H3,(H,10,11,16).
What are the key properties of N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 324.38 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 107866792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).