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

C15H22N2O4S — CID 20775159

IUPACN-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CC(=O)N2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C15H22N2O4S/c1-16-14(20)10-5-3-9(4-6-10)7-12(18)17-13(19)8-11(22-2)15(17)21/h9-11H,3-8H2,1-2H3,(H,16,20)
InChIKeyVBMPTFXZFLYCLO-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.95
Rot. Bonds4

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

N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 20775159) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
PubChem CID20775159
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CC(=O)N2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C15H22N2O4S/c1-16-14(20)10-5-3-9(4-6-10)7-12(18)17-13(19)8-11(22-2)15(17)21/h9-11H,3-8H2,1-2H3,(H,16,20)
InChIKeyVBMPTFXZFLYCLO-UHFFFAOYSA-N
XLogP0.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide (CID 20775159) is N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide is CNC(=O)C1CCC(CC(=O)N2C(=O)CC(SC)C2=O)CC1.
What is the InChIKey of N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
The InChIKey is VBMPTFXZFLYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-16-14(20)10-5-3-9(4-6-10)7-12(18)17-13(19)8-11(22-2)15(17)21/h9-11H,3-8H2,1-2H3,(H,16,20).
What are the key properties of N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide?
N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20775159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).