[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate

C23H25N3O2S — CID 59006435

IUPAC[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate
SMILESO=C(OC1CC(c2cccs2)(c2nnc3n2CCCCCC3)C1)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c27-21(17-9-4-3-5-10-17)28-18-15-23(16-18,19-11-8-14-29-19)22-25-24-20-12-6-1-2-7-13-26(20)22/h3-5,8-11,14,18H,1-2,6-7,12-13,15-16H2
InChIKeySHEYICRTFVGAEQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.76
Rot. Bonds4

About [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate

[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate (PubChem CID 59006435) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate.

Molecular Properties

Compound Name[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate
PubChem CID59006435
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate
SMILESO=C(OC1CC(c2cccs2)(c2nnc3n2CCCCCC3)C1)c1ccccc1
InChIInChI=1S/C23H25N3O2S/c27-21(17-9-4-3-5-10-17)28-18-15-23(16-18,19-11-8-14-29-19)22-25-24-20-12-6-1-2-7-13-26(20)22/h3-5,8-11,14,18H,1-2,6-7,12-13,15-16H2
InChIKeySHEYICRTFVGAEQ-UHFFFAOYSA-N
XLogP4.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate?
The IUPAC name of [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate (CID 59006435) is [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate.
What is the SMILES notation for [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate?
The canonical SMILES for [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate is O=C(OC1CC(c2cccs2)(c2nnc3n2CCCCCC3)C1)c1ccccc1.
What is the InChIKey of [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate?
The InChIKey is SHEYICRTFVGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-21(17-9-4-3-5-10-17)28-18-15-23(16-18,19-11-8-14-29-19)22-25-24-20-12-6-1-2-7-13-26(20)22/h3-5,8-11,14,18H,1-2,6-7,12-13,15-16H2.
What are the key properties of [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate?
[3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate has a molecular weight of 407.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-thiophen-2-ylcyclobutyl] benzoate is sourced from PubChem (CID 59006435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).