tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C15H24N4O2S — CID 71924164

IUPACtert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1nsc(N2CCC3CCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H24N4O2S/c1-10-16-13(22-17-10)18-8-7-11-5-6-12(9-18)19(11)14(20)21-15(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyJJJJXVHLTBCRAJ-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 71924164) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID71924164
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCc1nsc(N2CCC3CCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H24N4O2S/c1-10-16-13(22-17-10)18-8-7-11-5-6-12(9-18)19(11)14(20)21-15(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyJJJJXVHLTBCRAJ-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 71924164) is tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is Cc1nsc(N2CCC3CCC(C2)N3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is JJJJXVHLTBCRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-10-16-13(22-17-10)18-8-7-11-5-6-12(9-18)19(11)14(20)21-15(2,3)4/h11-12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-1,2,4-thiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 71924164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).