2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene

C23H26N4OS — CID 23355024

IUPAC2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene
SMILESCOc1ccc(CCN2CCC(=C3c4sccc4CCn4ncnc43)CC2)cc1
InChIInChI=1S/C23H26N4OS/c1-28-20-4-2-17(3-5-20)6-11-26-12-7-18(8-13-26)21-22-19(10-15-29-22)9-14-27-23(21)24-16-25-27/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyDTWAVDAOKDRDKQ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.04
Rot. Bonds4

About 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene

2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene (PubChem CID 23355024) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene
PubChem CID23355024
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene
SMILESCOc1ccc(CCN2CCC(=C3c4sccc4CCn4ncnc43)CC2)cc1
InChIInChI=1S/C23H26N4OS/c1-28-20-4-2-17(3-5-20)6-11-26-12-7-18(8-13-26)21-22-19(10-15-29-22)9-14-27-23(21)24-16-25-27/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyDTWAVDAOKDRDKQ-UHFFFAOYSA-N
XLogP4.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene?
The IUPAC name of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene (CID 23355024) is 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene.
What is the SMILES notation for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene?
The canonical SMILES for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene is COc1ccc(CCN2CCC(=C3c4sccc4CCn4ncnc43)CC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene?
The InChIKey is DTWAVDAOKDRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-28-20-4-2-17(3-5-20)6-11-26-12-7-18(8-13-26)21-22-19(10-15-29-22)9-14-27-23(21)24-16-25-27/h2-5,10,15-16H,6-9,11-14H2,1H3.
What are the key properties of 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene?
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene has a molecular weight of 406.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene is sourced from PubChem (CID 23355024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).