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

C21H25BrN4O3S — CID 21481866

IUPAC[3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate
SMILESCC(Br)c1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCC3)s2)cc1
InChIInChI=1S/C21H25BrN4O3S/c1-13(22)14-7-9-16(10-8-14)19(27)29-17-11-12-25(2)21(28)26(17)20-24-23-18(30-20)15-5-3-4-6-15/h7-10,13,15,17H,3-6,11-12H2,1-2H3
InChIKeyLVAPOZDARNOUIE-UHFFFAOYSA-N
MW493.43 g/mol
LogP5.10
Rot. Bonds5

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

[3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate (PubChem CID 21481866) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate.

Molecular Properties

Compound Name[3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate
PubChem CID21481866
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name[3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate
SMILESCC(Br)c1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCC3)s2)cc1
InChIInChI=1S/C21H25BrN4O3S/c1-13(22)14-7-9-16(10-8-14)19(27)29-17-11-12-25(2)21(28)26(17)20-24-23-18(30-20)15-5-3-4-6-15/h7-10,13,15,17H,3-6,11-12H2,1-2H3
InChIKeyLVAPOZDARNOUIE-UHFFFAOYSA-N
XLogP5.10
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
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-Cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate
CID 21481870
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

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate?
The IUPAC name of [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate (CID 21481866) is [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate.
What is the SMILES notation for [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate?
The canonical SMILES for [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate is CC(Br)c1ccc(C(=O)OC2CCN(C)C(=O)N2c2nnc(C3CCCC3)s2)cc1.
What is the InChIKey of [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate?
The InChIKey is LVAPOZDARNOUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-13(22)14-7-9-16(10-8-14)19(27)29-17-11-12-25(2)21(28)26(17)20-24-23-18(30-20)15-5-3-4-6-15/h7-10,13,15,17H,3-6,11-12H2,1-2H3.
What are the key properties of [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate?
[3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate has a molecular weight of 493.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(1-bromoethyl)benzoate is sourced from PubChem (CID 21481866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).