6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C21H19F3N6O2S — CID 59755088

IUPAC6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3cc[n+]([O-])cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H19F3N6O2S/c1-2-32-18-17-16(27-20(28-18)29-9-5-25-6-10-29)15-13(21(22,23)24)11-14(26-19(15)33-17)12-3-7-30(31)8-4-12/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3
InChIKeyOUZQKDPOSCNYKY-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.37
Rot. Bonds4

About 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59755088) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59755088
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC Name6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3cc[n+]([O-])cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H19F3N6O2S/c1-2-32-18-17-16(27-20(28-18)29-9-5-25-6-10-29)15-13(21(22,23)24)11-14(26-19(15)33-17)12-3-7-30(31)8-4-12/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3
InChIKeyOUZQKDPOSCNYKY-UHFFFAOYSA-N
XLogP3.37
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59755088) is 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3cc[n+]([O-])cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OUZQKDPOSCNYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-2-32-18-17-16(27-20(28-18)29-9-5-25-6-10-29)15-13(21(22,23)24)11-14(26-19(15)33-17)12-3-7-30(31)8-4-12/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3.
What are the key properties of 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 476.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-11-(1-oxidopyridin-1-ium-4-yl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59755088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).