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

C20H26N4O4S — CID 21455426

IUPAC[1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate
SMILESCCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCC)cc2)s1
InChIInChI=1S/C20H26N4O4S/c1-4-6-14-7-9-15(10-8-14)17(25)28-16-11-12-23(3)20(26)24(16)18-21-22-19(29-18)27-13-5-2/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyKOYGJCFIHJBGGJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.72
Rot. Bonds8

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

[1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate (PubChem CID 21455426) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate
PubChem CID21455426
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name[1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate
SMILESCCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCC)cc2)s1
InChIInChI=1S/C20H26N4O4S/c1-4-6-14-7-9-15(10-8-14)17(25)28-16-11-12-23(3)20(26)24(16)18-21-22-19(29-18)27-13-5-2/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyKOYGJCFIHJBGGJ-UHFFFAOYSA-N
XLogP3.72
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate?
The IUPAC name of [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate (CID 21455426) is [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate.
What is the SMILES notation for [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate?
The canonical SMILES for [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate is CCCOc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(CCC)cc2)s1.
What is the InChIKey of [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate?
The InChIKey is KOYGJCFIHJBGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-6-14-7-9-15(10-8-14)17(25)28-16-11-12-23(3)20(26)24(16)18-21-22-19(29-18)27-13-5-2/h7-10,16H,4-6,11-13H2,1-3H3.
What are the key properties of [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate?
[1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate is sourced from PubChem (CID 21455426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).