carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate

C10H15N3O5S2 — CID 57286474

IUPACcarbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1
InChIInChI=1S/C10H15N3O5S2/c1-2-3-4-5-6-20(16,17)10-13-12-7(19-10)8(14)18-9(11)15/h2-6H2,1H3,(H2,11,15)
InChIKeyMKWCGOXEJCJHEB-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.13
Rot. Bonds7

About carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate

carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 57286474) has the molecular formula C10H15N3O5S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID57286474
Molecular FormulaC10H15N3O5S2
Molecular Weight321.38 g/mol
Exact Mass321.05
IUPAC Namecarbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCCCCCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1
InChIInChI=1S/C10H15N3O5S2/c1-2-3-4-5-6-20(16,17)10-13-12-7(19-10)8(14)18-9(11)15/h2-6H2,1H3,(H2,11,15)
InChIKeyMKWCGOXEJCJHEB-UHFFFAOYSA-N
XLogP1.13
TPSA129.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-pentylsulfonyl-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 54389825
5-butylsulfonyl-N-cyclopropyl-1,3,4-thiadiazole-2-carboxamide
CID 57084109
N-butyl-5-ethylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 154148953
N-tert-butyl-5-butylsulfonyl-1,3,4-thiadiazol-2-amine
CID 51108303
butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
CID 54506242
3-(5-butylsulfonyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-1-methylimidazolidine-2,4-dione
CID 21318263
5-(dipropylsulfamoyl)-1,3,4-thiadiazole-2-carboxamide
CID 68834905
heptane-1-sulfonyl bromide
CID 22935887
[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] thiophene-2-carboxylate
CID 21394846
2-heptylsulfonyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870782
6-acetyl-2-heptylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67870524
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate (CID 57286474) is carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate is CCCCCCS(=O)(=O)c1nnc(C(=O)OC(N)=O)s1.
What is the InChIKey of carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is MKWCGOXEJCJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S2/c1-2-3-4-5-6-20(16,17)10-13-12-7(19-10)8(14)18-9(11)15/h2-6H2,1H3,(H2,11,15).
What are the key properties of carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate?
carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-hexylsulfonyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 57286474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).