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

C19H22N4O3S — CID 21481885

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CC3)s2)c1
InChIInChI=1S/C19H22N4O3S/c1-3-12-5-4-6-14(11-12)17(24)26-15-9-10-22(2)19(25)23(15)18-21-20-16(27-18)13-7-8-13/h4-6,11,13,15H,3,7-10H2,1-2H3
InChIKeyZYNFXYJRVUBJLR-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.42
Rot. Bonds5

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

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate (PubChem CID 21481885) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
PubChem CID21481885
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CC3)s2)c1
InChIInChI=1S/C19H22N4O3S/c1-3-12-5-4-6-14(11-12)17(24)26-15-9-10-22(2)19(25)23(15)18-21-20-16(27-18)13-7-8-13/h4-6,11,13,15H,3,7-10H2,1-2H3
InChIKeyZYNFXYJRVUBJLR-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate (CID 21481885) is [3-(5-cyclopropyl-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-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate is CCc1cccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CC3)s2)c1.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
The InChIKey is ZYNFXYJRVUBJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-12-5-4-6-14(11-12)17(24)26-15-9-10-22(2)19(25)23(15)18-21-20-16(27-18)13-7-8-13/h4-6,11,13,15H,3,7-10H2,1-2H3.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate has a molecular weight of 386.48 g/mol, XLogP of 3.42, 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)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate is sourced from PubChem (CID 21481885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).