(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid

C10H16N4O5S2 — CID 107145053

IUPAC(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1nnc(NC(C)=O)s1)C(=O)O
InChIInChI=1S/C10H16N4O5S2/c1-3-4-5-7(8(16)17)14-21(18,19)10-13-12-9(20-10)11-6(2)15/h7,14H,3-5H2,1-2H3,(H,16,17)(H,11,12,15)/t7-/m0/s1
InChIKeyLUKNEHWQXFFGOD-ZETCQYMHSA-N
MW336.40 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid

(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid (PubChem CID 107145053) has the molecular formula C10H16N4O5S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid
PubChem CID107145053
Molecular FormulaC10H16N4O5S2
Molecular Weight336.40 g/mol
Exact Mass336.06
IUPAC Name(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1nnc(NC(C)=O)s1)C(=O)O
InChIInChI=1S/C10H16N4O5S2/c1-3-4-5-7(8(16)17)14-21(18,19)10-13-12-9(20-10)11-6(2)15/h7,14H,3-5H2,1-2H3,(H,16,17)(H,11,12,15)/t7-/m0/s1
InChIKeyLUKNEHWQXFFGOD-ZETCQYMHSA-N
XLogP0.42
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.42
H-Bond Donors ≤ 53
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

3-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 113383289
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
N-[5-(hex-5-yn-3-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 113477608
N-[5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 106157438
N-[5-[[(1R)-1-(2-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100514128
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
N-[5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 107866792
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315
N-[5-(2-methoxyethoxysulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110417348
2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
CID 43470072
N-[5-[(1-chloro-2-methylpropan-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 113383322
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100755260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid (CID 107145053) is (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1nnc(NC(C)=O)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid?
The InChIKey is LUKNEHWQXFFGOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N4O5S2/c1-3-4-5-7(8(16)17)14-21(18,19)10-13-12-9(20-10)11-6(2)15/h7,14H,3-5H2,1-2H3,(H,16,17)(H,11,12,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid?
(2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid has a molecular weight of 336.40 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 107145053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).