4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

C15H25N3O3S — CID 90277067

IUPAC4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCCN)C2=O)CC1
InChIInChI=1S/C15H25N3O3S/c1-17-14(20)11-4-2-10(3-5-11)9-18-13(19)8-12(15(18)21)22-7-6-16/h10-12H,2-9,16H2,1H3,(H,17,20)
InChIKeyWLZPQIBIPJGVJD-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.36
Rot. Bonds6

About 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 90277067) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID90277067
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCCN)C2=O)CC1
InChIInChI=1S/C15H25N3O3S/c1-17-14(20)11-4-2-10(3-5-11)9-18-13(19)8-12(15(18)21)22-7-6-16/h10-12H,2-9,16H2,1H3,(H,17,20)
InChIKeyWLZPQIBIPJGVJD-UHFFFAOYSA-N
XLogP0.36
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 90277067) is 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)CC(SCCN)C2=O)CC1.
What is the InChIKey of 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is WLZPQIBIPJGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-17-14(20)11-4-2-10(3-5-11)9-18-13(19)8-12(15(18)21)22-7-6-16/h10-12H,2-9,16H2,1H3,(H,17,20).
What are the key properties of 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 90277067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).