ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate

C10H16N4O5S2 — CID 3083283

IUPACethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C10H16N4O5S2/c1-2-19-8(16)6-4-3-5-7(15)12-9-13-14-10(20-9)21(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H,12,13,15)
InChIKeySZVBGAZAIOIMDR-UHFFFAOYSA-N
MW336.40 g/mol
LogP0.25
Rot. Bonds8

About ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate

ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate (PubChem CID 3083283) has the molecular formula C10H16N4O5S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
PubChem CID3083283
Molecular FormulaC10H16N4O5S2
Molecular Weight336.40 g/mol
Exact Mass336.06
IUPAC Nameethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C10H16N4O5S2/c1-2-19-8(16)6-4-3-5-7(15)12-9-13-14-10(20-9)21(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H,12,13,15)
InChIKeySZVBGAZAIOIMDR-UHFFFAOYSA-N
XLogP0.25
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713
methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate
CID 178065843
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
3-(dimethylsulfamoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 101078048
N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propylpentanamide
CID 11760610
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
2-amino-N-[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]acetamide
CID 10827620
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethylsulfonylamino)propanamide
CID 10833817
ethyl 5-(5-acetamido-1,3,4-thiadiazol-2-yl)pentanoate
CID 144633513
ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
CID 156888790

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate?
The IUPAC name of ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate (CID 3083283) is ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate.
What is the SMILES notation for ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate?
The canonical SMILES for ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate is CCOC(=O)CCCCC(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate?
The InChIKey is SZVBGAZAIOIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5S2/c1-2-19-8(16)6-4-3-5-7(15)12-9-13-14-10(20-9)21(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H,12,13,15).
What are the key properties of ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate?
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate has a molecular weight of 336.40 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate is sourced from PubChem (CID 3083283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).