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

C22H23N3OS — CID 44592284

IUPAC8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H23N3OS/c1-2-5-17(6-3-1)15-24-12-8-18(9-13-24)16-26-21-20-7-4-11-25(20)22-19(23-21)10-14-27-22/h1-7,10-11,14,18H,8-9,12-13,15-16H2
InChIKeyPXZHEDUHEUOZKG-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.84
Rot. Bonds5

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

8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 44592284) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 8-[(1-benzylpiperidin-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-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID44592284
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H23N3OS/c1-2-5-17(6-3-1)15-24-12-8-18(9-13-24)16-26-21-20-7-4-11-25(20)22-19(23-21)10-14-27-22/h1-7,10-11,14,18H,8-9,12-13,15-16H2
InChIKeyPXZHEDUHEUOZKG-UHFFFAOYSA-N
XLogP4.84
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.84
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-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 44592284) is 8-[(1-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is PXZHEDUHEUOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-2-5-17(6-3-1)15-24-12-8-18(9-13-24)16-26-21-20-7-4-11-25(20)22-19(23-21)10-14-27-22/h1-7,10-11,14,18H,8-9,12-13,15-16H2.
What are the key properties of 8-[(1-benzylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[(1-benzylpiperidin-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 377.51 g/mol, XLogP of 4.84, 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-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 44592284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).