[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate

C17H19N3O5S2 — CID 7543182

IUPAC[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3CCCC3)co2)s1
InChIInChI=1S/C17H19N3O5S2/c1-2-14(22)18-16-19-20-17(27-16)26-9-11-7-12(21)13(8-24-11)25-15(23)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,18,19,22)
InChIKeyZOIHYNJWLUXONU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.23
Rot. Bonds7

About [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate (PubChem CID 7543182) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
PubChem CID7543182
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate
SMILESCCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3CCCC3)co2)s1
InChIInChI=1S/C17H19N3O5S2/c1-2-14(22)18-16-19-20-17(27-16)26-9-11-7-12(21)13(8-24-11)25-15(23)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,18,19,22)
InChIKeyZOIHYNJWLUXONU-UHFFFAOYSA-N
XLogP3.23
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-cyclopentylacetate
CID 7543145
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-methylbenzoate
CID 18572889
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 18572934
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-fluorobenzoate
CID 18572899
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
CID 18572924
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-ethoxybenzoate
CID 16829466
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-ethylbutanoate
CID 7543138
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobutanoate
CID 7543155
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
CID 18572969

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate?
The IUPAC name of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate (CID 7543182) is [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate is CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)C3CCCC3)co2)s1.
What is the InChIKey of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate?
The InChIKey is ZOIHYNJWLUXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-2-14(22)18-16-19-20-17(27-16)26-9-11-7-12(21)13(8-24-11)25-15(23)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,18,19,22).
What are the key properties of [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate?
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 7543182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).