S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate

C22H29N3O2S — CID 57386338

IUPACS-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C22H29N3O2S/c1-16(26)28-15-12-21(27)23-13-6-7-14-24-22-17-8-2-4-10-19(17)25-20-11-5-3-9-18(20)22/h2,4,8,10H,3,5-7,9,11-15H2,1H3,(H,23,27)(H,24,25)
InChIKeyODNHORRQJLFLLT-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.09
Rot. Bonds9

About S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate

S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate (PubChem CID 57386338) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate
PubChem CID57386338
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameS-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C22H29N3O2S/c1-16(26)28-15-12-21(27)23-13-6-7-14-24-22-17-8-2-4-10-19(17)25-20-11-5-3-9-18(20)22/h2,4,8,10H,3,5-7,9,11-15H2,1H3,(H,23,27)(H,24,25)
InChIKeyODNHORRQJLFLLT-UHFFFAOYSA-N
XLogP4.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetanilide, 4'-(9-acridinylamino)-
CID 47508
N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide
CID 11489952
N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide
CID 11753218
N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 657093
(R)-tacrine(10)-hupyridone
CID 5326966
9-(7-Aminoheptylamino)-1,2,3,4-tetrahydroacridine
CID 10662852
2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
CID 44596230
N-Butyl-1,2,3,4-tetrahydro-9-acridinamine
CID 9423
Acetanilide, 3'-(9-acridinylamino)-
CID 42804
N-heptyl-1,2,3,4-tetrahydroacridin-9-amine hydrochloride
CID 3087102
N-(9-aminononyl)-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride
CID 10521068
5-(1,2-dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide
CID 11304963

Frequently Asked Questions

What is the IUPAC name of S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate?
The IUPAC name of S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate (CID 57386338) is S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate.
What is the SMILES notation for S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate?
The canonical SMILES for S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate is CC(=O)SCCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate?
The InChIKey is ODNHORRQJLFLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16(26)28-15-12-21(27)23-13-6-7-14-24-22-17-8-2-4-10-19(17)25-20-11-5-3-9-18(20)22/h2,4,8,10H,3,5-7,9,11-15H2,1H3,(H,23,27)(H,24,25).
What are the key properties of S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate?
S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate has a molecular weight of 399.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-oxo-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propyl] ethanethioate is sourced from PubChem (CID 57386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).