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

C16H19N3OS — CID 44592003

IUPAC8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCN3CCCCC3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-7-18(8-3-1)10-11-20-15-14-5-4-9-19(14)16-13(17-15)6-12-21-16/h4-6,9,12H,1-3,7-8,10-11H2
InChIKeyLCOLQJZRPOEDOU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.41
Rot. Bonds4

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

8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592003) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 8-(2-piperidin-1-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-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592003
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCN3CCCCC3)nc3ccsc3n2c1
InChIInChI=1S/C16H19N3OS/c1-2-7-18(8-3-1)10-11-20-15-14-5-4-9-19(14)16-13(17-15)6-12-21-16/h4-6,9,12H,1-3,7-8,10-11H2
InChIKeyLCOLQJZRPOEDOU-UHFFFAOYSA-N
XLogP3.41
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperidin-1-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-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592003) is 8-(2-piperidin-1-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-1-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-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1cc2c(OCCN3CCCCC3)nc3ccsc3n2c1.
What is the InChIKey of 8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is LCOLQJZRPOEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-7-18(8-3-1)10-11-20-15-14-5-4-9-19(14)16-13(17-15)6-12-21-16/h4-6,9,12H,1-3,7-8,10-11H2.
What are the key properties of 8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(2-piperidin-1-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 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperidin-1-ylethoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).