1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol

C17H18N4O2S — CID 142395944

IUPAC1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1
InChIInChI=1S/C17H18N4O2S/c1-9(22)10-4-13(16-18-2-3-24-16)15-14(5-10)20-17(23-15)21-7-11-6-12(8-21)19-11/h2-5,9,11-12,19,22H,6-8H2,1H3
InChIKeyFXVHDAQSHNZYKE-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.56
Rot. Bonds3

About 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol

1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol (PubChem CID 142395944) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
PubChem CID142395944
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
SMILESCC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1
InChIInChI=1S/C17H18N4O2S/c1-9(22)10-4-13(16-18-2-3-24-16)15-14(5-10)20-17(23-15)21-7-11-6-12(8-21)19-11/h2-5,9,11-12,19,22H,6-8H2,1H3
InChIKeyFXVHDAQSHNZYKE-UHFFFAOYSA-N
XLogP2.56
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol?
The IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol (CID 142395944) is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol?
The canonical SMILES for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol is CC(O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc2c1.
What is the InChIKey of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol?
The InChIKey is FXVHDAQSHNZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-9(22)10-4-13(16-18-2-3-24-16)15-14(5-10)20-17(23-15)21-7-11-6-12(8-21)19-11/h2-5,9,11-12,19,22H,6-8H2,1H3.
What are the key properties of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol?
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol has a molecular weight of 342.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 142395944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).