S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H28N2O3S — CID 168666768

IUPACS-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCCN1CCC(N2CC(CSC(C)=O)CC2=O)CC1
InChIInChI=1S/C16H28N2O3S/c1-13(19)22-12-14-10-16(20)18(11-14)15-4-7-17(8-5-15)6-3-9-21-2/h14-15H,3-12H2,1-2H3
InChIKeyQNMTXOJXPNDOJB-UHFFFAOYSA-N
MW328.48 g/mol
LogP1.62
Rot. Bonds7

About S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666768) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666768
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC NameS-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCCN1CCC(N2CC(CSC(C)=O)CC2=O)CC1
InChIInChI=1S/C16H28N2O3S/c1-13(19)22-12-14-10-16(20)18(11-14)15-4-7-17(8-5-15)6-3-9-21-2/h14-15H,3-12H2,1-2H3
InChIKeyQNMTXOJXPNDOJB-UHFFFAOYSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673026
4-ethenyl-1-[1-(3-methoxypropyl)piperidin-4-yl]pyrrolidin-2-one
CID 168684416
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
4-(hydroxymethyl)-1-(1-pentylpyrrolidin-3-yl)pyrrolidin-2-one
CID 117005880
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
1-cyclopropyl-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 71880063
S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666774
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669798
S-[[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665869

Frequently Asked Questions

What is the IUPAC name of S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666768) is S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COCCCN1CCC(N2CC(CSC(C)=O)CC2=O)CC1.
What is the InChIKey of S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is QNMTXOJXPNDOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-13(19)22-12-14-10-16(20)18(11-14)15-4-7-17(8-5-15)6-3-9-21-2/h14-15H,3-12H2,1-2H3.
What are the key properties of S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 328.48 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).