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

C18H22N4O4S — CID 21455453

IUPAC[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
SMILESCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CC)c2)s1
InChIInChI=1S/C18H22N4O4S/c1-4-12-7-6-8-13(11-12)15(23)26-14-9-10-21(3)18(24)22(14)16-19-20-17(27-16)25-5-2/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyLAHVOZRFOFWURA-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.94
Rot. Bonds6

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

[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate (PubChem CID 21455453) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate.

Molecular Properties

Compound Name[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
PubChem CID21455453
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
SMILESCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CC)c2)s1
InChIInChI=1S/C18H22N4O4S/c1-4-12-7-6-8-13(11-12)15(23)26-14-9-10-21(3)18(24)22(14)16-19-20-17(27-16)25-5-2/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyLAHVOZRFOFWURA-UHFFFAOYSA-N
XLogP2.94
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The IUPAC name of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate (CID 21455453) is [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate.
What is the SMILES notation for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The canonical SMILES for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate is CCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CC)c2)s1.
What is the InChIKey of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The InChIKey is LAHVOZRFOFWURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-12-7-6-8-13(11-12)15(23)26-14-9-10-21(3)18(24)22(14)16-19-20-17(27-16)25-5-2/h6-8,11,14H,4-5,9-10H2,1-3H3.
What are the key properties of [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate has a molecular weight of 390.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate is sourced from PubChem (CID 21455453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).