N-(2-phenylethyl)-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

C26H29N5S — CID 3284722

IUPACN-(2-phenylethyl)-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(CCNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C26H29N5S/c1-3-9-18(10-4-1)13-14-27-24-23-22(28-17-29-24)21-19-11-5-6-12-20(19)25(30-26(21)32-23)31-15-7-2-8-16-31/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,27,28,29)
InChIKeyAZPZYFCQAKREES-UHFFFAOYSA-N
MW443.62 g/mol
LogP5.76
Rot. Bonds5

About N-(2-phenylethyl)-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-(2-phenylethyl)-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 3284722) has the molecular formula C26H29N5S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-(2-phenylethyl)-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-(2-phenylethyl)-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 CID3284722
Molecular FormulaC26H29N5S
Molecular Weight443.62 g/mol
Exact Mass443.21
IUPAC NameN-(2-phenylethyl)-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(CCNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C26H29N5S/c1-3-9-18(10-4-1)13-14-27-24-23-22(28-17-29-24)21-19-11-5-6-12-20(19)25(30-26(21)32-23)31-15-7-2-8-16-31/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,27,28,29)
InChIKeyAZPZYFCQAKREES-UHFFFAOYSA-N
XLogP5.76
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-phenylethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-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-(2-phenylethyl)-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 3284722) is N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)cc1.
What is the InChIKey of N-(2-phenylethyl)-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 AZPZYFCQAKREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5S/c1-3-9-18(10-4-1)13-14-27-24-23-22(28-17-29-24)21-19-11-5-6-12-20(19)25(30-26(21)32-23)31-15-7-2-8-16-31/h1,3-4,9-10,17H,2,5-8,11-16H2,(H,27,28,29).
What are the key properties of N-(2-phenylethyl)-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-(2-phenylethyl)-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 443.62 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-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 3284722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).