2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide

C23H32N2O3S2 — CID 46899391

IUPAC2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(CCSCCNCC(=O)NCCSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H32N2O3S2/c1-27-21-7-3-19(4-8-21)11-14-29-15-12-24-17-23(26)25-13-16-30-18-20-5-9-22(28-2)10-6-20/h3-10,24H,11-18H2,1-2H3,(H,25,26)
InChIKeyUQBGVKUZXFDSTB-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.62
Rot. Bonds15

About 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide

2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 46899391) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID46899391
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC Name2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(CCSCCNCC(=O)NCCSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H32N2O3S2/c1-27-21-7-3-19(4-8-21)11-14-29-15-12-24-17-23(26)25-13-16-30-18-20-5-9-22(28-2)10-6-20/h3-10,24H,11-18H2,1-2H3,(H,25,26)
InChIKeyUQBGVKUZXFDSTB-UHFFFAOYSA-N
XLogP3.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide (CID 46899391) is 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(CCSCCNCC(=O)NCCSCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is UQBGVKUZXFDSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-27-21-7-3-19(4-8-21)11-14-29-15-12-24-17-23(26)25-13-16-30-18-20-5-9-22(28-2)10-6-20/h3-10,24H,11-18H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide?
2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 448.65 g/mol, XLogP of 3.62, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 46899391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).