4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

C24H24N4OS2 — CID 3724031

IUPAC4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESc1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C24H24N4OS2/c1-2-6-16(7-3-1)14-30-24-21-20(25-15-26-24)19-17-8-4-5-9-18(17)22(27-23(19)31-21)28-10-12-29-13-11-28/h1-3,6-7,15H,4-5,8-14H2
InChIKeyJGFXPKNCPKUXKK-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.25
Rot. Bonds4

About 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (PubChem CID 3724031) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.

Molecular Properties

Compound Name4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
PubChem CID3724031
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC Name4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESc1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C24H24N4OS2/c1-2-6-16(7-3-1)14-30-24-21-20(25-15-26-24)19-17-8-4-5-9-18(17)22(27-23(19)31-21)28-10-12-29-13-11-28/h1-3,6-7,15H,4-5,8-14H2
InChIKeyJGFXPKNCPKUXKK-UHFFFAOYSA-N
XLogP5.25
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The IUPAC name of 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (CID 3724031) is 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.
What is the SMILES notation for 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The canonical SMILES for 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The InChIKey is JGFXPKNCPKUXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-2-6-16(7-3-1)14-30-24-21-20(25-15-26-24)19-17-8-4-5-9-18(17)22(27-23(19)31-21)28-10-12-29-13-11-28/h1-3,6-7,15H,4-5,8-14H2.
What are the key properties of 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine has a molecular weight of 448.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-benzylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is sourced from PubChem (CID 3724031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).