N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C12H20N2O3S — CID 59089558

IUPACN-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCNC(=O)CCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyJJSRZHKTFNAWBA-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.78
Rot. Bonds7

About N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 59089558) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID59089558
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCNC(=O)CCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyJJSRZHKTFNAWBA-UHFFFAOYSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
CID 56666095
3-[(2-Aminoethyl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638417
3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpropanamide
CID 134840045
6-[3-[6-(5-Aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 142587885
6-[3-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 154975677
3-(2-Aminoethylthio)-1-nonylpyrrolidine-2,5-dione
CID 512847
2-ethyl-N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]hexanamide
CID 512848
3-[(2-Aminoethyl)thio]-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512861
S-(2-acetamidoethyl) 2-(1-methylpyrrolidin-2-yl)(114C)ethanethioate
CID 101691171
S-[2-[[6-(diethylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11659463
5-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpentanamide
CID 20760751
5-Methylsulfanyl-4-(2-oxopyrrolidin-1-yl)pentanamide
CID 21053781

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 59089558) is N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CNC(=O)CCCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is JJSRZHKTFNAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 272.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 59089558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).