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

C20H24N4O3S — CID 21481861

IUPAC[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CCCCC3)s2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-23-13-12-16(27-18(25)15-10-6-3-7-11-15)24(20(23)26)19-22-21-17(28-19)14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3
InChIKeyQBFXHXGLUMRLBF-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.03
Rot. Bonds4

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

[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate (PubChem CID 21481861) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
PubChem CID21481861
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CCCCC3)s2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-23-13-12-16(27-18(25)15-10-6-3-7-11-15)24(20(23)26)19-22-21-17(28-19)14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3
InChIKeyQBFXHXGLUMRLBF-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetrahydro-1-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)-3-(1,1-dimethylprop-2-ynyl)-6-(2-methylbenzoyloxy)-2(1H)-pyrimidinone
CID 21455442
[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
tetrahydro-1-(5-t-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-(2-methyl-4-chlorobenzoyloxy)-2(1H)-pyrimidinone
CID 21455411
[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

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The IUPAC name of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate (CID 21481861) is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate.
What is the SMILES notation for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The canonical SMILES for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate is CN1CCC(OC(=O)c2ccccc2)N(c2nnc(C3CCCCC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
The InChIKey is QBFXHXGLUMRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-23-13-12-16(27-18(25)15-10-6-3-7-11-15)24(20(23)26)19-22-21-17(28-19)14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3.
What are the key properties of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate?
[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] benzoate is sourced from PubChem (CID 21481861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).