N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

C19H30N4O4S — CID 66784380

About N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (PubChem CID 66784380) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
• PubChem CID: 66784380
• Molecular Formula: C19H30N4O4S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
• SMILES: CN1CCSC1=NNC(=O)C(=O)C(NC(=O)C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C19H30N4O4S/c1-23-9-12-28-19(23)22-21-18(26)16(24)15(13-7-10-27-11-8-13)20-17(25)14-5-3-2-4-6-14/h13-15H,2-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: YHAQVYJQCKBEFT-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (CID 66784380) is N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is CN1CCSC1=NNC(=O)C(=O)C(NC(=O)C1CCCCC1)C1CCOCC1.

What is the InChIKey of N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The InChIKey is YHAQVYJQCKBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-23-9-12-28-19(23)22-21-18(26)16(24)15(13-7-10-27-11-8-13)20-17(25)14-5-3-2-4-6-14/h13-15H,2-12H2,1H3,(H,20,25)(H,21,26).

What are the key properties of N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide has a molecular weight of 410.54 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 66784380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).