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

C16H19N3OS — CID 44592107

IUPAC8-[(1-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-4-12(5-9-18)11-20-15-14-3-2-7-19(14)16-13(17-15)6-10-21-16/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3
InChIKeySNZXSQJPXKRADT-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.27
Rot. Bonds3

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

8-[(1-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592107) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 8-[(1-methylpiperidin-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-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592107
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name8-[(1-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-4-12(5-9-18)11-20-15-14-3-2-7-19(14)16-13(17-15)6-10-21-16/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3
InChIKeySNZXSQJPXKRADT-UHFFFAOYSA-N
XLogP3.27
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpiperidin-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-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592107) is 8-[(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CN1CCC(COc2nc3ccsc3n3cccc23)CC1.
What is the InChIKey of 8-[(1-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is SNZXSQJPXKRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-8-4-12(5-9-18)11-20-15-14-3-2-7-19(14)16-13(17-15)6-10-21-16/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3.
What are the key properties of 8-[(1-methylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[(1-methylpiperidin-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 301.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpiperidin-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 44592107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).