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

C15H24N2O3S — CID 70660562

IUPAC4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C15H24N2O3S/c1-3-21-12-8-13(18)17(15(12)20)9-10-4-6-11(7-5-10)14(19)16-2/h10-12H,3-9H2,1-2H3,(H,16,19)
InChIKeyMQEDCLYHADIJDW-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.42
Rot. Bonds5

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

4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 70660562) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID70660562
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O
InChIInChI=1S/C15H24N2O3S/c1-3-21-12-8-13(18)17(15(12)20)9-10-4-6-11(7-5-10)14(19)16-2/h10-12H,3-9H2,1-2H3,(H,16,19)
InChIKeyMQEDCLYHADIJDW-UHFFFAOYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.42
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 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide (CID 70660562) is 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide is CCSC1CC(=O)N(CC2CCC(C(=O)NC)CC2)C1=O.
What is the InChIKey of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is MQEDCLYHADIJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-21-12-8-13(18)17(15(12)20)9-10-4-6-11(7-5-10)14(19)16-2/h10-12H,3-9H2,1-2H3,(H,16,19).
What are the key properties of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide?
4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 70660562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).