ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate

C24H23N5O3S — CID 27371706

IUPACethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-32-24(31)16-5-7-17(8-6-16)28-22(30)15-9-12-29(13-10-15)21-20-19(26-14-27-21)18-4-3-11-25-23(18)33-20/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,28,30)
InChIKeyXPIMVDPFRFFOSI-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 27371706) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID27371706
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Nameethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1
InChIInChI=1S/C24H23N5O3S/c1-2-32-24(31)16-5-7-17(8-6-16)28-22(30)15-9-12-29(13-10-15)21-20-19(26-14-27-21)18-4-3-11-25-23(18)33-20/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,28,30)
InChIKeyXPIMVDPFRFFOSI-UHFFFAOYSA-N
XLogP4.27
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate (CID 27371706) is ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is XPIMVDPFRFFOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-2-32-24(31)16-5-7-17(8-6-16)28-22(30)15-9-12-29(13-10-15)21-20-19(26-14-27-21)18-4-3-11-25-23(18)33-20/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,28,30).
What are the key properties of ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 461.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 27371706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).