13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H25N5OS — CID 11589820

IUPAC13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2ccccc2)nc2sc3c(OC(C)C)nc(N4CCNCC4)nc3c12
InChIInChI=1S/C23H25N5OS/c1-14(2)29-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-15(3)13-17(25-22(18)30-20)16-7-5-4-6-8-16/h4-8,13-14,24H,9-12H2,1-3H3
InChIKeyAFPDPQGAJINDMF-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.41
Rot. Bonds4

About 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11589820) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11589820
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2ccccc2)nc2sc3c(OC(C)C)nc(N4CCNCC4)nc3c12
InChIInChI=1S/C23H25N5OS/c1-14(2)29-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-15(3)13-17(25-22(18)30-20)16-7-5-4-6-8-16/h4-8,13-14,24H,9-12H2,1-3H3
InChIKeyAFPDPQGAJINDMF-UHFFFAOYSA-N
XLogP4.41
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-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 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11589820) is 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-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 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-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 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-c2ccccc2)nc2sc3c(OC(C)C)nc(N4CCNCC4)nc3c12.
What is the InChIKey of 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AFPDPQGAJINDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-14(2)29-21-20-19(26-23(27-21)28-11-9-24-10-12-28)18-15(3)13-17(25-22(18)30-20)16-7-5-4-6-8-16/h4-8,13-14,24H,9-12H2,1-3H3.
What are the key properties of 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-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 419.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-phenyl-4-piperazin-1-yl-6-propan-2-yloxy-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 11589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).