S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C18H30N2O2S — CID 168666120

IUPACS-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC2CCCN(C3CCCC3)C2)C1
InChIInChI=1S/C18H30N2O2S/c1-14(21)23-13-16-9-18(22)20(12-16)11-15-5-4-8-19(10-15)17-6-2-3-7-17/h15-17H,2-13H2,1H3
InChIKeyGKHCQFDAPOXMSP-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.77
Rot. Bonds5

About S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666120) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666120
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC NameS-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC2CCCN(C3CCCC3)C2)C1
InChIInChI=1S/C18H30N2O2S/c1-14(21)23-13-16-9-18(22)20(12-16)11-15-5-4-8-19(10-15)17-6-2-3-7-17/h15-17H,2-13H2,1H3
InChIKeyGKHCQFDAPOXMSP-UHFFFAOYSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665869
[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674958
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665888
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666302
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432

Frequently Asked Questions

What is the IUPAC name of S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666120) is S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC2CCCN(C3CCCC3)C2)C1.
What is the InChIKey of S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is GKHCQFDAPOXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-14(21)23-13-16-9-18(22)20(12-16)11-15-5-4-8-19(10-15)17-6-2-3-7-17/h15-17H,2-13H2,1H3.
What are the key properties of S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 338.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(1-cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).