1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione

C16H23NO4S — CID 160707921

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
SMILES[2H]C(=O)CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C16H23NO4S/c1-11(19)13-5-3-12(4-6-13)10-17-15(20)9-14(16(17)21)22-8-2-7-18/h7,12-14H,2-6,8-10H2,1H3/i7D
InChIKeyRRLXZUZSXGYYQQ-WHRKIXHSSA-N
MW326.44 g/mol
LogP1.83
Rot. Bonds7

About 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione

1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 160707921) has the molecular formula C16H23NO4S and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
PubChem CID160707921
Molecular FormulaC16H23NO4S
Molecular Weight326.44 g/mol
Exact Mass326.14
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
SMILES[2H]C(=O)CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C16H23NO4S/c1-11(19)13-5-3-12(4-6-13)10-17-15(20)9-14(16(17)21)22-8-2-7-18/h7,12-14H,2-6,8-10H2,1H3/i7D
InChIKeyRRLXZUZSXGYYQQ-WHRKIXHSSA-N
XLogP1.83
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
CID 154687931
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-(2-methyl-3-oxobutan-2-yl)oxypropylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 134600083
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
CID 159894172
N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 162781720
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione (CID 160707921) is 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione is [2H]C(=O)CCSC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is RRLXZUZSXGYYQQ-WHRKIXHSSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(19)13-5-3-12(4-6-13)10-17-15(20)9-14(16(17)21)22-8-2-7-18/h7,12-14H,2-6,8-10H2,1H3/i7D.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione?
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 326.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 160707921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).