[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate

C17H14FN5O3S — CID 57321517

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate
SMILESC#CCN1CC(OC(=O)c2cccc(F)n2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H14FN5O3S/c1-2-8-22-9-13(26-15(24)11-4-3-5-12(18)19-11)23(17(22)25)16-21-20-14(27-16)10-6-7-10/h1,3-5,10,13H,6-9H2
InChIKeyWAHQCGNNVVKSLL-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.01
Rot. Bonds5

About [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate (PubChem CID 57321517) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate
PubChem CID57321517
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate
SMILESC#CCN1CC(OC(=O)c2cccc(F)n2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H14FN5O3S/c1-2-8-22-9-13(26-15(24)11-4-3-5-12(18)19-11)23(17(22)25)16-21-20-14(27-16)10-6-7-10/h1,3-5,10,13H,6-9H2
InChIKeyWAHQCGNNVVKSLL-UHFFFAOYSA-N
XLogP2.01
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate (CID 57321517) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate is C#CCN1CC(OC(=O)c2cccc(F)n2)N(c2nnc(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate?
The InChIKey is WAHQCGNNVVKSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-2-8-22-9-13(26-15(24)11-4-3-5-12(18)19-11)23(17(22)25)16-21-20-14(27-16)10-6-7-10/h1,3-5,10,13H,6-9H2.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynylimidazolidin-4-yl] 6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 57321517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).