4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine

C23H26N6OS2 — CID 666519

IUPAC4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine
SMILESc1ccc2sc(N3CN(CCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1
InChIInChI=1S/C23H26N6OS2/c1-3-7-20-18(5-1)24-22(31-20)28-15-27(10-9-26-11-13-30-14-12-26)16-29(17-28)23-25-19-6-2-4-8-21(19)32-23/h1-8H,9-17H2
InChIKeyNBNCKZIPBIOEPD-UHFFFAOYSA-N
MW466.64 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine

4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine (PubChem CID 666519) has the molecular formula C23H26N6OS2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine
PubChem CID666519
Molecular FormulaC23H26N6OS2
Molecular Weight466.64 g/mol
Exact Mass466.16
IUPAC Name4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine
SMILESc1ccc2sc(N3CN(CCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1
InChIInChI=1S/C23H26N6OS2/c1-3-7-20-18(5-1)24-22(31-20)28-15-27(10-9-26-11-13-30-14-12-26)16-29(17-28)23-25-19-6-2-4-8-21(19)32-23/h1-8H,9-17H2
InChIKeyNBNCKZIPBIOEPD-UHFFFAOYSA-N
XLogP3.74
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine (CID 666519) is 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine is c1ccc2sc(N3CN(CCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1.
What is the InChIKey of 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine?
The InChIKey is NBNCKZIPBIOEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS2/c1-3-7-20-18(5-1)24-22(31-20)28-15-27(10-9-26-11-13-30-14-12-26)16-29(17-28)23-25-19-6-2-4-8-21(19)32-23/h1-8H,9-17H2.
What are the key properties of 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine?
4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine has a molecular weight of 466.64 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethyl]morpholine is sourced from PubChem (CID 666519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).