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

C21H25BrN4O3S — CID 21481870

IUPAC[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate
SMILESCN1CCC(OC(=O)c2ccc(Br)cc2)N(c2nnc(C3CCCCCC3)s2)C1=O
InChIInChI=1S/C21H25BrN4O3S/c1-25-13-12-17(29-19(27)15-8-10-16(22)11-9-15)26(21(25)28)20-24-23-18(30-20)14-6-4-2-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyKWZHDEBMWTZOLJ-UHFFFAOYSA-N
MW493.43 g/mol
LogP5.18
Rot. Bonds4

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

[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate (PubChem CID 21481870) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate
PubChem CID21481870
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate
SMILESCN1CCC(OC(=O)c2ccc(Br)cc2)N(c2nnc(C3CCCCCC3)s2)C1=O
InChIInChI=1S/C21H25BrN4O3S/c1-25-13-12-17(29-19(27)15-8-10-16(22)11-9-15)26(21(25)28)20-24-23-18(30-20)14-6-4-2-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyKWZHDEBMWTZOLJ-UHFFFAOYSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
tetrahydro-1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-benzoyloxy-2(1H)-pyrimidinone
CID 21481861
tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-benzoyloxy-2(1H)-pyrimidinone
CID 21481863
[3-(5-Cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate
CID 21481866
tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-propargyl-6-benzoyloxy-2(1H)-pyrimidinone
CID 21481884
[3-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
CID 21481885
[3-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate
CID 21481886
[3-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
CID 21481895
[3-(5-Cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-propylbenzoate
CID 21481900
[3-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-hexylbenzoate
CID 21481906

Frequently Asked Questions

What is the IUPAC name of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate?
The IUPAC name of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate (CID 21481870) is [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate.
What is the SMILES notation for [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate?
The canonical SMILES for [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate is CN1CCC(OC(=O)c2ccc(Br)cc2)N(c2nnc(C3CCCCCC3)s2)C1=O.
What is the InChIKey of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate?
The InChIKey is KWZHDEBMWTZOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-25-13-12-17(29-19(27)15-8-10-16(22)11-9-15)26(21(25)28)20-24-23-18(30-20)14-6-4-2-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3.
What are the key properties of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate?
[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate has a molecular weight of 493.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate is sourced from PubChem (CID 21481870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).