8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H25N3OS — CID 44592283

IUPAC8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12
InChIInChI=1S/C23H25N3OS/c1-17-16-28-23-21(17)26-11-5-8-20(26)22(24-23)27-15-19-9-12-25(13-10-19)14-18-6-3-2-4-7-18/h2-8,11,16,19H,9-10,12-15H2,1H3
InChIKeyHPSOEAKYVZKQFQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.15
Rot. Bonds5

About 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 44592283) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID44592283
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12
InChIInChI=1S/C23H25N3OS/c1-17-16-28-23-21(17)26-11-5-8-20(26)22(24-23)27-15-19-9-12-25(13-10-19)14-18-6-3-2-4-7-18/h2-8,11,16,19H,9-10,12-15H2,1H3
InChIKeyHPSOEAKYVZKQFQ-UHFFFAOYSA-N
XLogP5.15
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 44592283) is 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12.
What is the InChIKey of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HPSOEAKYVZKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-17-16-28-23-21(17)26-11-5-8-20(26)22(24-23)27-15-19-9-12-25(13-10-19)14-18-6-3-2-4-7-18/h2-8,11,16,19H,9-10,12-15H2,1H3.
What are the key properties of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 391.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzylpiperidin-4-yl)methoxy]-3-methyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 44592283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).