N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine

C32H33N3OS — CID 70696042

IUPACN-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C32H33N3OS/c1(9-21-33-31-25-11-3-5-13-27(25)34-28-14-6-4-12-26(28)31)2-10-22-36-24-19-17-23(18-20-24)32-35-29-15-7-8-16-30(29)37-32/h3,5,7-8,11,13,15-20H,1-2,4,6,9-10,12,14,21-22H2,(H,33,34)
InChIKeyJWYPYYYWTOWHTP-UHFFFAOYSA-N
MW507.70 g/mol
LogP8.44
Rot. Bonds10

About N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 70696042) has the molecular formula C32H33N3OS and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID70696042
Molecular FormulaC32H33N3OS
Molecular Weight507.70 g/mol
Exact Mass507.23
IUPAC NameN-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESc1ccc2sc(-c3ccc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
InChIInChI=1S/C32H33N3OS/c1(9-21-33-31-25-11-3-5-13-27(25)34-28-14-6-4-12-26(28)31)2-10-22-36-24-19-17-23(18-20-24)32-35-29-15-7-8-16-30(29)37-32/h3,5,7-8,11,13,15-20H,1-2,4,6,9-10,12,14,21-22H2,(H,33,34)
InChIKeyJWYPYYYWTOWHTP-UHFFFAOYSA-N
XLogP8.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 58.44
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-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 70696042) is N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is c1ccc2sc(-c3ccc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1.
What is the InChIKey of N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is JWYPYYYWTOWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3OS/c1(9-21-33-31-25-11-3-5-13-27(25)34-28-14-6-4-12-26(28)31)2-10-22-36-24-19-17-23(18-20-24)32-35-29-15-7-8-16-30(29)37-32/h3,5,7-8,11,13,15-20H,1-2,4,6,9-10,12,14,21-22H2,(H,33,34).
What are the key properties of N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 507.70 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1,3-benzothiazol-2-yl)phenoxy]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 70696042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).