8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole

C21H21N3OS — CID 10155630

IUPAC8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
SMILESc1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1
InChIInChI=1S/C21H21N3OS/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24/h1-4,9,11,13,16,22H,5-8,10,12H2
InChIKeyFBERXFHTIIVDCZ-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.77
Rot. Bonds3

About 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole (PubChem CID 10155630) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
PubChem CID10155630
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole
SMILESc1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1
InChIInChI=1S/C21H21N3OS/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24/h1-4,9,11,13,16,22H,5-8,10,12H2
InChIKeyFBERXFHTIIVDCZ-UHFFFAOYSA-N
XLogP4.77
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole (CID 10155630) is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole is c1csc(Cc2nc3c(ccc4[nH]cc(C5CN6CCC5CC6)c43)o2)c1.
What is the InChIKey of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
The InChIKey is FBERXFHTIIVDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-14(26-9-1)10-19-23-21-18(25-19)4-3-17-20(21)15(11-22-17)16-12-24-7-5-13(16)6-8-24/h1-4,9,11,13,16,22H,5-8,10,12H2.
What are the key properties of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole?
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole has a molecular weight of 363.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(thiophen-2-ylmethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 10155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).