N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine

C29H27N3OS — CID 70687679

IUPACN-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C29H27N3OS/c1-3-10-24-22(8-1)28(23-9-2-4-11-25(23)31-24)30-18-7-19-33-21-16-14-20(15-17-21)29-32-26-12-5-6-13-27(26)34-29/h1,3,5-6,8,10,12-17H,2,4,7,9,11,18-19H2,(H,30,31)
InChIKeyBJQCJAULYUZFRK-UHFFFAOYSA-N
MW465.62 g/mol
LogP7.27
Rot. Bonds7

About N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 70687679) has the molecular formula C29H27N3OS and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID70687679
Molecular FormulaC29H27N3OS
Molecular Weight465.62 g/mol
Exact Mass465.19
IUPAC NameN-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C29H27N3OS/c1-3-10-24-22(8-1)28(23-9-2-4-11-25(23)31-24)30-18-7-19-33-21-16-14-20(15-17-21)29-32-26-12-5-6-13-27(26)34-29/h1,3,5-6,8,10,12-17H,2,4,7,9,11,18-19H2,(H,30,31)
InChIKeyBJQCJAULYUZFRK-UHFFFAOYSA-N
XLogP7.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 70687679) is N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine is c1ccc2sc(-c3ccc(OCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1.
What is the InChIKey of N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is BJQCJAULYUZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS/c1-3-10-24-22(8-1)28(23-9-2-4-11-25(23)31-24)30-18-7-19-33-21-16-14-20(15-17-21)29-32-26-12-5-6-13-27(26)34-29/h1,3,5-6,8,10,12-17H,2,4,7,9,11,18-19H2,(H,30,31).
What are the key properties of N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 465.62 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 70687679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).