4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

C16H24N2O4S — CID 142291732

IUPAC4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C16H24N2O4S/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21/h11-13H,2-9H2,1H3,(H2,17,21)
InChIKeyULIBPRZJOAGJBW-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.12
Rot. Bonds7

About 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide

4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 142291732) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
PubChem CID142291732
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C16H24N2O4S/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21/h11-13H,2-9H2,1H3,(H2,17,21)
InChIKeyULIBPRZJOAGJBW-UHFFFAOYSA-N
XLogP1.12
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 174020163
(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
butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
CID 176677310
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
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
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide (CID 142291732) is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is CC(=O)CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is ULIBPRZJOAGJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-10(19)6-7-23-13-8-14(20)18(16(13)22)9-11-2-4-12(5-3-11)15(17)21/h11-13H,2-9H2,1H3,(H2,17,21).
What are the key properties of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide?
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142291732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).