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

C18H23N3OS — CID 44592077

IUPAC8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCCCN3CCCCC3)nc3ccsc3n2c1
InChIInChI=1S/C18H23N3OS/c1-2-9-20(10-3-1)11-4-5-13-22-17-16-7-6-12-21(16)18-15(19-17)8-14-23-18/h6-8,12,14H,1-5,9-11,13H2
InChIKeyMPFNPMOPQYSDJK-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.19
Rot. Bonds6

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

8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592077) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592077
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1cc2c(OCCCCN3CCCCC3)nc3ccsc3n2c1
InChIInChI=1S/C18H23N3OS/c1-2-9-20(10-3-1)11-4-5-13-22-17-16-7-6-12-21(16)18-15(19-17)8-14-23-18/h6-8,12,14H,1-5,9-11,13H2
InChIKeyMPFNPMOPQYSDJK-UHFFFAOYSA-N
XLogP4.19
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592077) is 8-(4-piperidin-1-ylbutoxy)-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-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1cc2c(OCCCCN3CCCCC3)nc3ccsc3n2c1.
What is the InChIKey of 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is MPFNPMOPQYSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-2-9-20(10-3-1)11-4-5-13-22-17-16-7-6-12-21(16)18-15(19-17)8-14-23-18/h6-8,12,14H,1-5,9-11,13H2.
What are the key properties of 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 329.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-piperidin-1-ylbutoxy)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).