[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate

C19H18N4O3S — CID 21481884

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate
SMILESC#CCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C19H18N4O3S/c1-2-11-22-12-10-15(26-17(24)14-6-4-3-5-7-14)23(19(22)25)18-21-20-16(27-18)13-8-9-13/h1,3-7,13,15H,8-12H2
InChIKeyYHXLMBAWSJESHD-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.86
Rot. Bonds5

About [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate (PubChem CID 21481884) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate
PubChem CID21481884
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate
SMILESC#CCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C19H18N4O3S/c1-2-11-22-12-10-15(26-17(24)14-6-4-3-5-7-14)23(19(22)25)18-21-20-16(27-18)13-8-9-13/h1,3-7,13,15H,8-12H2
InChIKeyYHXLMBAWSJESHD-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-ynyl-1,3-diazinan-4-yl] benzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate (CID 21481884) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate is C#CCN1CCC(OC(=O)c2ccccc2)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-ynyl-1,3-diazinan-4-yl] benzoate?
The InChIKey is YHXLMBAWSJESHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-11-22-12-10-15(26-17(24)14-6-4-3-5-7-14)23(19(22)25)18-21-20-16(27-18)13-8-9-13/h1,3-7,13,15H,8-12H2.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl] benzoate has a molecular weight of 382.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-ynyl-1,3-diazinan-4-yl] benzoate is sourced from PubChem (CID 21481884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).