cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

C18H24N2O4S — CID 12967980

IUPACcyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C18H24N2O4S/c1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25)
InChIKeyIHRPVCXOZHUDFX-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.08
Rot. Bonds4

About cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate

cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (PubChem CID 12967980) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
PubChem CID12967980
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Namecyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S
InChIInChI=1S/C18H24N2O4S/c1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25)
InChIKeyIHRPVCXOZHUDFX-UHFFFAOYSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The IUPAC name of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate (CID 12967980) is cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The canonical SMILES for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is CN1C(=O)C(CC(=O)OC2CCCCC2)(C2C=CCC2)C(=O)NC1=S.
What is the InChIKey of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
The InChIKey is IHRPVCXOZHUDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-20-16(23)18(12-7-5-6-8-12,15(22)19-17(20)25)11-14(21)24-13-9-3-2-4-10-13/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,19,22,25).
What are the key properties of cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate?
cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate has a molecular weight of 364.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate is sourced from PubChem (CID 12967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).