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

C14H22N2O3S — CID 59428961

IUPACN-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C14H22N2O3S/c1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyUAJAJWKWBUUHFG-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.03
Rot. Bonds4

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

N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 59428961) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID59428961
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C14H22N2O3S/c1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyUAJAJWKWBUUHFG-UHFFFAOYSA-N
XLogP1.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 59428961) is N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)CC(SC)C2=O)CC1.
What is the InChIKey of N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is UAJAJWKWBUUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-15-13(18)10-5-3-9(4-6-10)8-16-12(17)7-11(20-2)14(16)19/h9-11H,3-8H2,1-2H3,(H,15,18).
What are the key properties of N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59428961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).