N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide

C20H32N4O3S — CID 66785912

About N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide

N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide (PubChem CID 66785912) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
• PubChem CID: 66785912
• Molecular Formula: C20H32N4O3S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.22
• IUPAC Name: N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
• SMILES: CN1CCSC1=NNC(=O)C(=O)C(NC(=O)C=CC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H32N4O3S/c1-20(2,3)11-10-15(25)21-16(14-8-6-5-7-9-14)17(26)18(27)22-23-19-24(4)12-13-28-19/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,21,25)(H,22,27)
• InChIKey: QNWMLTHKUWXLRC-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?

The IUPAC name of N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide (CID 66785912) is N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide.

What is the SMILES notation for N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?

The canonical SMILES for N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide is CN1CCSC1=NNC(=O)C(=O)C(NC(=O)C=CC(C)(C)C)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?

The InChIKey is QNWMLTHKUWXLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-20(2,3)11-10-15(25)21-16(14-8-6-5-7-9-14)17(26)18(27)22-23-19-24(4)12-13-28-19/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,21,25)(H,22,27).

What are the key properties of N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide?

N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide has a molecular weight of 408.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 66785912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).