5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

C24H28N4O2S2 — CID 46299949

IUPAC5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCC(C)c1ccc(C(Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1
InChIInChI=1S/C24H28N4O2S2/c1-15(2)16-6-8-17(9-7-16)18(27-10-4-3-5-11-27)12-28-14-25-20-21-24(31-13-19(29)26-21)32-22(20)23(28)30/h6-9,14-15,18H,3-5,10-13H2,1-2H3,(H,26,29)
InChIKeyNBFFYZWUYAKIGL-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.85
Rot. Bonds5

About 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (PubChem CID 46299949) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.

Molecular Properties

Compound Name5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
PubChem CID46299949
Molecular FormulaC24H28N4O2S2
Molecular Weight468.65 g/mol
Exact Mass468.17
IUPAC Name5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCC(C)c1ccc(C(Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1
InChIInChI=1S/C24H28N4O2S2/c1-15(2)16-6-8-17(9-7-16)18(27-10-4-3-5-11-27)12-28-14-25-20-21-24(31-13-19(29)26-21)32-22(20)23(28)30/h6-9,14-15,18H,3-5,10-13H2,1-2H3,(H,26,29)
InChIKeyNBFFYZWUYAKIGL-UHFFFAOYSA-N
XLogP4.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The IUPAC name of 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (CID 46299949) is 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.
What is the SMILES notation for 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The canonical SMILES for 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is CC(C)c1ccc(C(Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1.
What is the InChIKey of 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The InChIKey is NBFFYZWUYAKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-15(2)16-6-8-17(9-7-16)18(27-10-4-3-5-11-27)12-28-14-25-20-21-24(31-13-19(29)26-21)32-22(20)23(28)30/h6-9,14-15,18H,3-5,10-13H2,1-2H3,(H,26,29).
What are the key properties of 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione has a molecular weight of 468.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is sourced from PubChem (CID 46299949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).