5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide

C23H31N3OS2 — CID 11304963

IUPAC5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H31N3OS2/c27-22(12-6-1-7-17-13-16-28-29-17)24-14-15-25-23-18-8-2-4-10-20(18)26-21-11-5-3-9-19(21)23/h2,4,8,10,17H,1,3,5-7,9,11-16H2,(H,24,27)(H,25,26)
InChIKeyAJUUAUZWBQPTFD-UHFFFAOYSA-N
MW429.66 g/mol
LogP5.36
Rot. Bonds9

About 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide

5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide (PubChem CID 11304963) has the molecular formula C23H31N3OS2 and a molecular weight of 429.66 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide
PubChem CID11304963
Molecular FormulaC23H31N3OS2
Molecular Weight429.66 g/mol
Exact Mass429.19
IUPAC Name5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H31N3OS2/c27-22(12-6-1-7-17-13-16-28-29-17)24-14-15-25-23-18-8-2-4-10-20(18)26-21-11-5-3-9-19(21)23/h2,4,8,10,17H,1,3,5-7,9,11-16H2,(H,24,27)(H,25,26)
InChIKeyAJUUAUZWBQPTFD-UHFFFAOYSA-N
XLogP5.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide (CID 11304963) is 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide is O=C(CCCCC1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide?
The InChIKey is AJUUAUZWBQPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS2/c27-22(12-6-1-7-17-13-16-28-29-17)24-14-15-25-23-18-8-2-4-10-20(18)26-21-11-5-3-9-19(21)23/h2,4,8,10,17H,1,3,5-7,9,11-16H2,(H,24,27)(H,25,26).
What are the key properties of 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide?
5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide has a molecular weight of 429.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pentanamide is sourced from PubChem (CID 11304963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).