2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine

C16H36N4O2S2 — CID 171080539

IUPAC2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine
SMILESCOCC1CN(CCSCCN)C(COC)CN1CCSCCN
InChIInChI=1S/C16H36N4O2S2/c1-21-13-15-11-20(6-10-24-8-4-18)16(14-22-2)12-19(15)5-9-23-7-3-17/h15-16H,3-14,17-18H2,1-2H3
InChIKeyRFPSVCKPEBAJOQ-UHFFFAOYSA-N
MW380.62 g/mol
LogP0.02
Rot. Bonds14

About 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine

2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine (PubChem CID 171080539) has the molecular formula C16H36N4O2S2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine
PubChem CID171080539
Molecular FormulaC16H36N4O2S2
Molecular Weight380.62 g/mol
Exact Mass380.23
IUPAC Name2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine
SMILESCOCC1CN(CCSCCN)C(COC)CN1CCSCCN
InChIInChI=1S/C16H36N4O2S2/c1-21-13-15-11-20(6-10-24-8-4-18)16(14-22-2)12-19(15)5-9-23-7-3-17/h15-16H,3-14,17-18H2,1-2H3
InChIKeyRFPSVCKPEBAJOQ-UHFFFAOYSA-N
XLogP0.02
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]ethanamine
CID 39101838
2-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]ethanamine
CID 121204099
3-[2-(methoxymethyl)piperidin-1-yl]propan-1-amine
CID 121201536
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
4-ethenyl-2-(methoxymethyl)-1-propylpiperazine
CID 170578374
5-(methoxymethyl)-N,1-dimethylpyrrolidin-3-amine
CID 20705157
(3R,5S)-1-amino-5-(methoxymethyl)pyrrolidin-3-ol
CID 45078936
[1-(2-ethylsulfanylethyl)pyrrolidin-2-yl]methanamine
CID 112702102
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
(3R,4R)-4-(methoxymethyl)-1-methylpyrrolidin-3-ol
CID 140507745
1-ethyl-2-(methoxymethyl)azetidine
CID 123419729
(2S,4S)-1-ethyl-4-fluoro-2-(methoxymethyl)pyrrolidine
CID 131036688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine (CID 171080539) is 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine is COCC1CN(CCSCCN)C(COC)CN1CCSCCN.
What is the InChIKey of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
The InChIKey is RFPSVCKPEBAJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2S2/c1-21-13-15-11-20(6-10-24-8-4-18)16(14-22-2)12-19(15)5-9-23-7-3-17/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine?
2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine has a molecular weight of 380.62 g/mol, XLogP of 0.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(2-aminoethylsulfanyl)ethyl]-2,5-bis(methoxymethyl)piperazin-1-yl]ethylsulfanyl]ethanamine is sourced from PubChem (CID 171080539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).