10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C20H23N5S — CID 50945640

IUPAC10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCc1nc(N2CCN(c3ccccn3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H23N5S/c1-2-16-22-19(18-14-6-5-7-15(14)26-20(18)23-16)25-12-10-24(11-13-25)17-8-3-4-9-21-17/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyVGERXODHKFJDDC-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.46
Rot. Bonds3

About 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 50945640) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID50945640
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCCc1nc(N2CCN(c3ccccn3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H23N5S/c1-2-16-22-19(18-14-6-5-7-15(14)26-20(18)23-16)25-12-10-24(11-13-25)17-8-3-4-9-21-17/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyVGERXODHKFJDDC-UHFFFAOYSA-N
XLogP3.46
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 50945640) is 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is CCc1nc(N2CCN(c3ccccn3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is VGERXODHKFJDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5S/c1-2-16-22-19(18-14-6-5-7-15(14)26-20(18)23-16)25-12-10-24(11-13-25)17-8-3-4-9-21-17/h3-4,8-9H,2,5-7,10-13H2,1H3.
What are the key properties of 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 365.51 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 50945640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).