tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C12H18N4O2S — CID 67783573

IUPACtert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1ncns1
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-8-4-9(16)5-15(8)10-13-7-14-19-10/h7-9H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyKYDXAJOIKOZETK-GKAPJAKFSA-N
MW282.37 g/mol
LogP1.74
Rot. Bonds1

About tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67783573) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67783573
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nametert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1ncns1
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-8-4-9(16)5-15(8)10-13-7-14-19-10/h7-9H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyKYDXAJOIKOZETK-GKAPJAKFSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67783573) is tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1ncns1.
What is the InChIKey of tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KYDXAJOIKOZETK-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-12(2,3)18-11(17)16-6-8-4-9(16)5-15(8)10-13-7-14-19-10/h7-9H,4-6H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-(1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67783573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).