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

C23H25N3OS — CID 90665997

IUPAC8-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-5-18(6-3-1)8-13-25-14-9-19(10-15-25)17-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,19H,8-10,13-15,17H2
InChIKeyFIIZIYOETRCHTN-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.88
Rot. Bonds6

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

8-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90665997) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 8-[[1-(2-phenylethyl)piperidin-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-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90665997
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name8-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESc1ccc(CCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-5-18(6-3-1)8-13-25-14-9-19(10-15-25)17-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,19H,8-10,13-15,17H2
InChIKeyFIIZIYOETRCHTN-UHFFFAOYSA-N
XLogP4.88
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-phenylethyl)piperidin-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-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90665997) is 8-[[1-(2-phenylethyl)piperidin-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-(2-phenylethyl)piperidin-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-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is c1ccc(CCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is FIIZIYOETRCHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-2-5-18(6-3-1)8-13-25-14-9-19(10-15-25)17-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,19H,8-10,13-15,17H2.
What are the key properties of 8-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[[1-(2-phenylethyl)piperidin-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 391.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-phenylethyl)piperidin-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 90665997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).