2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

C22H31N3O3S2 — CID 4608479

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 4608479) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 4608479
• Molecular Formula: C22H31N3O3S2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2ccccc21
• InChI: InChI=1S/C22H31N3O3S2/c1-4-28-10-9-25-18-7-5-6-8-19(18)30-22(25)23-20(26)14-29-15-21(27)24-12-16(2)11-17(3)13-24/h5-8,16-17H,4,9-15H2,1-3H3/b23-22-
• InChIKey: TWJRCARSGXZMNH-FCQUAONHSA-N
• XLogP: 3.40
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 4608479) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2ccccc21.

What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The InChIKey is TWJRCARSGXZMNH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-4-28-10-9-25-18-7-5-6-8-19(18)30-22(25)23-20(26)14-29-15-21(27)24-12-16(2)11-17(3)13-24/h5-8,16-17H,4,9-15H2,1-3H3/b23-22-.

What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 449.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 4608479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).