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

C23H25N3OS — CID 90665993

IUPAC8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(CCOc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-5-19(6-3-1)17-25-13-8-18(9-14-25)10-15-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,18H,8-10,13-15,17H2
InChIKeySNNCUXGFNWHCAG-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.23
Rot. Bonds6

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

8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90665993) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90665993
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(CCOc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-5-19(6-3-1)17-25-13-8-18(9-14-25)10-15-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,18H,8-10,13-15,17H2
InChIKeySNNCUXGFNWHCAG-UHFFFAOYSA-N
XLogP5.23
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90665993) is 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-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-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CN2CCC(CCOc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is SNNCUXGFNWHCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-2-5-19(6-3-1)17-25-13-8-18(9-14-25)10-15-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,18H,8-10,13-15,17H2.
What are the key properties of 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 391.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-benzylpiperidin-4-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 90665993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).