2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate

C18H32N2O4S2 — CID 58537684

IUPAC2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(=O)OCCN1CCN(CCOC(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C18H32N2O4S2/c1-16(21)23-13-11-19-7-9-20(10-8-19)12-14-24-18(22)5-3-2-4-17-6-15-25-26-17/h17H,2-15H2,1H3
InChIKeySMBXEKLLXSRTCA-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.42
Rot. Bonds11

About 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 58537684) has the molecular formula C18H32N2O4S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID58537684
Molecular FormulaC18H32N2O4S2
Molecular Weight404.60 g/mol
Exact Mass404.18
IUPAC Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(=O)OCCN1CCN(CCOC(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C18H32N2O4S2/c1-16(21)23-13-11-19-7-9-20(10-8-19)12-14-24-18(22)5-3-2-4-17-6-15-25-26-17/h17H,2-15H2,1H3
InChIKeySMBXEKLLXSRTCA-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 102460383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate (CID 58537684) is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate is CC(=O)OCCN1CCN(CCOC(=O)CCCCC2CCSS2)CC1.
What is the InChIKey of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is SMBXEKLLXSRTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4S2/c1-16(21)23-13-11-19-7-9-20(10-8-19)12-14-24-18(22)5-3-2-4-17-6-15-25-26-17/h17H,2-15H2,1H3.
What are the key properties of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 404.60 g/mol, XLogP of 2.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 58537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).