ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate

C16H28N2O3S2 — CID 55406966

IUPACethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C16H28N2O3S2/c1-2-21-16(20)18-10-7-13(8-11-18)17-15(19)6-4-3-5-14-9-12-22-23-14/h13-14H,2-12H2,1H3,(H,17,19)
InChIKeyKTFJYYIMRUWBGQ-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.44
Rot. Bonds7

About ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate

ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate (PubChem CID 55406966) has the molecular formula C16H28N2O3S2 and a molecular weight of 360.55 g/mol. Its IUPAC name is ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate
PubChem CID55406966
Molecular FormulaC16H28N2O3S2
Molecular Weight360.55 g/mol
Exact Mass360.15
IUPAC Nameethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCCC2CCSS2)CC1
InChIInChI=1S/C16H28N2O3S2/c1-2-21-16(20)18-10-7-13(8-11-18)17-15(19)6-4-3-5-14-9-12-22-23-14/h13-14H,2-12H2,1H3,(H,17,19)
InChIKeyKTFJYYIMRUWBGQ-UHFFFAOYSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
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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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pentanamide
CID 95908672
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
5-(dithiolan-3-yl)-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pentanamide
CID 121019495
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
CID 142724857
ethyl 4-[3-(4-formylpiperazin-1-yl)propanoylamino]piperidine-1-carboxylate
CID 109017978
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792
ethyl 4-[3-(cyclopropylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 51077572
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
CID 156540452
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate (CID 55406966) is ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCCC2CCSS2)CC1.
What is the InChIKey of ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate?
The InChIKey is KTFJYYIMRUWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S2/c1-2-21-16(20)18-10-7-13(8-11-18)17-15(19)6-4-3-5-14-9-12-22-23-14/h13-14H,2-12H2,1H3,(H,17,19).
What are the key properties of ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate?
ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate has a molecular weight of 360.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(dithiolan-3-yl)pentanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 55406966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).