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

C20H27N3OS — CID 44592110

IUPAC8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C20H27N3OS/c1-2-3-4-10-22-12-7-16(8-13-22)15-24-19-18-6-5-11-23(18)20-17(21-19)9-14-25-20/h5-6,9,11,14,16H,2-4,7-8,10,12-13,15H2,1H3
InChIKeyIVYWQCJSAJQIKH-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.83
Rot. Bonds7

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

8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592110) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592110
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C20H27N3OS/c1-2-3-4-10-22-12-7-16(8-13-22)15-24-19-18-6-5-11-23(18)20-17(21-19)9-14-25-20/h5-6,9,11,14,16H,2-4,7-8,10,12-13,15H2,1H3
InChIKeyIVYWQCJSAJQIKH-UHFFFAOYSA-N
XLogP4.83
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.83
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-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592110) is 8-[(1-pentylpiperidin-4-yl)methoxy]-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-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is IVYWQCJSAJQIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-2-3-4-10-22-12-7-16(8-13-22)15-24-19-18-6-5-11-23(18)20-17(21-19)9-14-25-20/h5-6,9,11,14,16H,2-4,7-8,10,12-13,15H2,1H3.
What are the key properties of 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 357.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-pentylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).