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

C21H26N4O3S — CID 21481900

IUPAC[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCC3)s2)cc1
InChIInChI=1S/C21H26N4O3S/c1-3-5-14-8-10-16(11-9-14)19(26)28-17-12-13-24(2)21(27)25(17)20-23-22-18(29-20)15-6-4-7-15/h8-11,15,17H,3-7,12-13H2,1-2H3
InChIKeyBZJRAWMZYXLMAF-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.20
Rot. Bonds6

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

[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate (PubChem CID 21481900) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 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-propylbenzoate.

Molecular Properties

Compound Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate
PubChem CID21481900
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCC3)s2)cc1
InChIInChI=1S/C21H26N4O3S/c1-3-5-14-8-10-16(11-9-14)19(26)28-17-12-13-24(2)21(27)25(17)20-23-22-18(29-20)15-6-4-7-15/h8-11,15,17H,3-7,12-13H2,1-2H3
InChIKeyBZJRAWMZYXLMAF-UHFFFAOYSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-Hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
CID 21455447
tetrahydro-1-(5-t-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-(4-trifluoromethylbenzoyloxy)-2(1H)-pyrimidinone
CID 21455458
tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-(4-trifluoromethylbenzoyloxy)-2(1H)-pyrimidinone
CID 21481854
[3-(5-Cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
CID 21481897
[3-(5-Cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
CID 21481902
[3-(5-Cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
CID 70608930
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
CID 154197543
[1-Methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate
CID 21455414
[1-Methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate
CID 21455426
[3-(5-Butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate
CID 21455438
[3-(5-Ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
CID 21455453
tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-[alpha-(4-cyanophenyl)acetyloxy]-2(1H)-pyrimidinone
CID 21481858

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-propylbenzoate?
The IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate (CID 21481900) is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate.
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-propylbenzoate?
The canonical SMILES for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate is CCCc1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCC3)s2)cc1.
What is the InChIKey of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate?
The InChIKey is BZJRAWMZYXLMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-5-14-8-10-16(11-9-14)19(26)28-17-12-13-24(2)21(27)25(17)20-23-22-18(29-20)15-6-4-7-15/h8-11,15,17H,3-7,12-13H2,1-2H3.
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-propylbenzoate?
[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate has a molecular weight of 414.53 g/mol, XLogP of 4.20, 6 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-propylbenzoate is sourced from PubChem (CID 21481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).