2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate

C19H34N2O7S — CID 142541755

IUPAC2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
SMILESCC(=O)CCC(=O)NCCOCCOCCOCCOC(=O)N1CCC(S)CC1
InChIInChI=1S/C19H34N2O7S/c1-16(22)2-3-18(23)20-6-9-25-10-11-26-12-13-27-14-15-28-19(24)21-7-4-17(29)5-8-21/h17,29H,2-15H2,1H3,(H,20,23)
InChIKeyNIANSLKPAPLRNQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.05
Rot. Bonds15

About 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate

2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate (PubChem CID 142541755) has the molecular formula C19H34N2O7S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
PubChem CID142541755
Molecular FormulaC19H34N2O7S
Molecular Weight434.56 g/mol
Exact Mass434.21
IUPAC Name2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
SMILESCC(=O)CCC(=O)NCCOCCOCCOCCOC(=O)N1CCC(S)CC1
InChIInChI=1S/C19H34N2O7S/c1-16(22)2-3-18(23)20-6-9-25-10-11-26-12-13-27-14-15-28-19(24)21-7-4-17(29)5-8-21/h17,29H,2-15H2,1H3,(H,20,23)
InChIKeyNIANSLKPAPLRNQ-UHFFFAOYSA-N
XLogP1.05
TPSA103.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-methylpiperidine-1-carboxylate
CID 142542047
ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
CID 142541989
ethane;molecular hydrogen;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541980
methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542023
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337
propyl 4-sulfanylpiperidine-1-carboxylate
CID 142541970
methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 142542110
N-[2-[2-(2-formamidoethoxy)ethoxy]ethyl]-4-oxopentanamide
CID 170054090
2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl N-(4-ethylsulfanylcyclohexyl)carbamate
CID 142541904
molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
CID 142541779
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 145049533
2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
CID 142541976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?
The IUPAC name of 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate (CID 142541755) is 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?
The canonical SMILES for 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate is CC(=O)CCC(=O)NCCOCCOCCOCCOC(=O)N1CCC(S)CC1.
What is the InChIKey of 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?
The InChIKey is NIANSLKPAPLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O7S/c1-16(22)2-3-18(23)20-6-9-25-10-11-26-12-13-27-14-15-28-19(24)21-7-4-17(29)5-8-21/h17,29H,2-15H2,1H3,(H,20,23).
What are the key properties of 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?
2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 1.05, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 142541755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).