N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C25H27N5S — CID 3372038

IUPACN-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1ccc(CNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C25H27N5S/c1-3-9-17(10-4-1)15-26-23-22-21(27-16-28-23)20-18-11-5-6-12-19(18)24(29-25(20)31-22)30-13-7-2-8-14-30/h1,3-4,9-10,16H,2,5-8,11-15H2,(H,26,27,28)
InChIKeyLUTBOCKXSLDGNR-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.72
Rot. Bonds4

About N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 3372038) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound NameN-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID3372038
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC NameN-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1ccc(CNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C25H27N5S/c1-3-9-17(10-4-1)15-26-23-22-21(27-16-28-23)20-18-11-5-6-12-19(18)24(29-25(20)31-22)30-13-7-2-8-14-30/h1,3-4,9-10,16H,2,5-8,11-15H2,(H,26,27,28)
InChIKeyLUTBOCKXSLDGNR-UHFFFAOYSA-N
XLogP5.72
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 3372038) is N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is c1ccc(CNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1.
What is the InChIKey of N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is LUTBOCKXSLDGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-3-9-17(10-4-1)15-26-23-22-21(27-16-28-23)20-18-11-5-6-12-19(18)24(29-25(20)31-22)30-13-7-2-8-14-30/h1,3-4,9-10,16H,2,5-8,11-15H2,(H,26,27,28).
What are the key properties of N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 429.59 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 3372038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).