3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole

C14H20N4O2 — CID 128994774

IUPAC3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc([C@H]2OCC[C@H]2Cn2ccnc2)n1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)13-16-12(20-17-13)11-10(4-7-19-11)8-18-6-5-15-9-18/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyGEXDVOHKEWYYER-QWRGUYRKSA-N
MW276.34 g/mol
LogP2.34
Rot. Bonds3

About 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole

3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole (PubChem CID 128994774) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole
PubChem CID128994774
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc([C@H]2OCC[C@H]2Cn2ccnc2)n1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)13-16-12(20-17-13)11-10(4-7-19-11)8-18-6-5-15-9-18/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyGEXDVOHKEWYYER-QWRGUYRKSA-N
XLogP2.34
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole (CID 128994774) is 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole is CC(C)(C)c1noc([C@H]2OCC[C@H]2Cn2ccnc2)n1.
What is the InChIKey of 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole?
The InChIKey is GEXDVOHKEWYYER-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-14(2,3)13-16-12(20-17-13)11-10(4-7-19-11)8-18-6-5-15-9-18/h5-6,9-11H,4,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole has a molecular weight of 276.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2S,3S)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 128994774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).