8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C16H19N3OS — CID 44592039

IUPAC8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCC3CCCCN3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-8-17-12(4-1)6-10-20-15-14-5-3-9-19(14)16-13(18-15)7-11-21-16/h3,5,7,9,11-12,17H,1-2,4,6,8,10H2
InChIKeyDAKJEJKRHITXAV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.46
Rot. Bonds4

About 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592039) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592039
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCC3CCCCN3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-8-17-12(4-1)6-10-20-15-14-5-3-9-19(14)16-13(18-15)7-11-21-16/h3,5,7,9,11-12,17H,1-2,4,6,8,10H2
InChIKeyDAKJEJKRHITXAV-UHFFFAOYSA-N
XLogP3.46
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592039) is 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1cc2c(OCCC3CCCCN3)nc3ccsc3n2c1.
What is the InChIKey of 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is DAKJEJKRHITXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-8-17-12(4-1)6-10-20-15-14-5-3-9-19(14)16-13(18-15)7-11-21-16/h3,5,7,9,11-12,17H,1-2,4,6,8,10H2.
What are the key properties of 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 301.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperidin-2-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).