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

C18H19ClN4O3S — CID 21481895

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
SMILESCN1CCC(OC(=O)c2cccc(CCl)c2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C18H19ClN4O3S/c1-22-8-7-14(26-16(24)13-4-2-3-11(9-13)10-19)23(18(22)25)17-21-20-15(27-17)12-5-6-12/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyGYROKPVSLGVXSY-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.60
Rot. Bonds5

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

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate (PubChem CID 21481895) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 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-(chloromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
PubChem CID21481895
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
SMILESCN1CCC(OC(=O)c2cccc(CCl)c2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C18H19ClN4O3S/c1-22-8-7-14(26-16(24)13-4-2-3-11(9-13)10-19)23(18(22)25)17-21-20-15(27-17)12-5-6-12/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyGYROKPVSLGVXSY-UHFFFAOYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(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
[3-[5-(6-Chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
CID 21455419
[3-(5-Ethoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-ethylbenzoate
CID 21455453
[3-(5-Hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
CID 21455457
[3-(5-Cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
CID 21481859
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

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-(chloromethyl)benzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate (CID 21481895) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate.
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-(chloromethyl)benzoate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate is CN1CCC(OC(=O)c2cccc(CCl)c2)N(c2nnc(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate?
The InChIKey is GYROKPVSLGVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-22-8-7-14(26-16(24)13-4-2-3-11(9-13)10-19)23(18(22)25)17-21-20-15(27-17)12-5-6-12/h2-4,9,12,14H,5-8,10H2,1H3.
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-(chloromethyl)benzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate has a molecular weight of 406.90 g/mol, XLogP of 3.60, 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-(chloromethyl)benzoate is sourced from PubChem (CID 21481895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).