N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

C22H31N3O4S2 — CID 3626688

About N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 3626688) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
• PubChem CID: 3626688
• Molecular Formula: C22H31N3O4S2
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21
• InChI: InChI=1S/C22H31N3O4S2/c1-4-29-12-11-25-18-6-5-17(28-3)13-19(18)31-22(25)23-20(26)14-30-15-21(27)24-9-7-16(2)8-10-24/h5-6,13,16H,4,7-12,14-15H2,1-3H3/b23-22-
• InChIKey: RVAYZHXNNAGTLV-FCQUAONHSA-N
• XLogP: 3.17
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 3626688) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?

The InChIKey is RVAYZHXNNAGTLV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-4-29-12-11-25-18-6-5-17(28-3)13-19(18)31-22(25)23-20(26)14-30-15-21(27)24-9-7-16(2)8-10-24/h5-6,13,16H,4,7-12,14-15H2,1-3H3/b23-22-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 465.64 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 3626688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).