13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C24H32N6OS — CID 11518785

IUPAC13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3
InChIInChI=1S/C24H32N6OS/c1-2-31-22-20-19(26-24(28-22)30-14-10-25-11-15-30)18-16-8-4-5-9-17(16)21(27-23(18)32-20)29-12-6-3-7-13-29/h25H,2-15H2,1H3
InChIKeyYVLNLFPEMYOWOT-UHFFFAOYSA-N
MW452.63 g/mol
LogP3.92
Rot. Bonds4

About 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 11518785) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID11518785
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3
InChIInChI=1S/C24H32N6OS/c1-2-31-22-20-19(26-24(28-22)30-14-10-25-11-15-30)18-16-8-4-5-9-17(16)21(27-23(18)32-20)29-12-6-3-7-13-29/h25H,2-15H2,1H3
InChIKeyYVLNLFPEMYOWOT-UHFFFAOYSA-N
XLogP3.92
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 11518785) is 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(N3CCCCC3)c3c(c12)CCCC3.
What is the InChIKey of 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is YVLNLFPEMYOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-2-31-22-20-19(26-24(28-22)30-14-10-25-11-15-30)18-16-8-4-5-9-17(16)21(27-23(18)32-20)29-12-6-3-7-13-29/h25H,2-15H2,1H3.
What are the key properties of 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 452.63 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethoxy-15-piperazin-1-yl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 11518785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).