[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate

C18H19FN4O3S — CID 21481902

IUPAC[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
SMILESCN1CCC(OC(=O)c2ccc(F)cc2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C18H19FN4O3S/c1-22-10-9-14(26-16(24)12-5-7-13(19)8-6-12)23(18(22)25)17-21-20-15(27-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyFAQUQOHKRGXTGI-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.39
Rot. Bonds4

About [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate

[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate (PubChem CID 21481902) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
PubChem CID21481902
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
SMILESCN1CCC(OC(=O)c2ccc(F)cc2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C18H19FN4O3S/c1-22-10-9-14(26-16(24)12-5-7-13(19)8-6-12)23(18(22)25)17-21-20-15(27-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyFAQUQOHKRGXTGI-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate (CID 21481902) is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate is CN1CCC(OC(=O)c2ccc(F)cc2)N(c2nnc(C3CCC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
The InChIKey is FAQUQOHKRGXTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-22-10-9-14(26-16(24)12-5-7-13(19)8-6-12)23(18(22)25)17-21-20-15(27-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3.
What are the key properties of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate?
[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate has a molecular weight of 390.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate is sourced from PubChem (CID 21481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).