N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine

C31H31N3OS — CID 70696041

IUPACN-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C31H31N3OS/c1(8-20-32-30-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)30)9-21-35-23-18-16-22(17-19-23)31-34-28-14-6-7-15-29(28)36-31/h2,4,6-7,10,12,14-19H,1,3,5,8-9,11,13,20-21H2,(H,32,33)
InChIKeyXLZHVECYNBOUAN-UHFFFAOYSA-N
MW493.68 g/mol
LogP8.05
Rot. Bonds9

About N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 70696041) has the molecular formula C31H31N3OS and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID70696041
Molecular FormulaC31H31N3OS
Molecular Weight493.68 g/mol
Exact Mass493.22
IUPAC NameN-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C31H31N3OS/c1(8-20-32-30-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)30)9-21-35-23-18-16-22(17-19-23)31-34-28-14-6-7-15-29(28)36-31/h2,4,6-7,10,12,14-19H,1,3,5,8-9,11,13,20-21H2,(H,32,33)
InChIKeyXLZHVECYNBOUAN-UHFFFAOYSA-N
XLogP8.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 58.05
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-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 70696041) is N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine is c1ccc2sc(-c3ccc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1.
What is the InChIKey of N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is XLZHVECYNBOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3OS/c1(8-20-32-30-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)30)9-21-35-23-18-16-22(17-19-23)31-34-28-14-6-7-15-29(28)36-31/h2,4,6-7,10,12,14-19H,1,3,5,8-9,11,13,20-21H2,(H,32,33).
What are the key properties of N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 493.68 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 70696041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).