N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

C21H25N3O5S2 — CID 4687562

About N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 4687562) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 4687562
• Molecular Formula: C21H25N3O5S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21
• InChI: InChI=1S/C21H25N3O5S2/c1-4-9-24-17-6-5-16(29-3)12-18(17)30-21(24)22-19(25)13-31(27,28)14-20(26)23-10-7-15(2)8-11-23/h1,5-6,12,15H,7-11,13-14H2,2-3H3/b22-21-
• InChIKey: BLXSKKKEVMBEIL-DQRAZIAOSA-N
• XLogP: 1.45
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 4687562) is N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

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

The canonical SMILES for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCC(C)CC2)sc2cc(OC)ccc21.

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

The InChIKey is BLXSKKKEVMBEIL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-4-9-24-17-6-5-16(29-3)12-18(17)30-21(24)22-19(25)13-31(27,28)14-20(26)23-10-7-15(2)8-11-23/h1,5-6,12,15H,7-11,13-14H2,2-3H3/b22-21-.

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

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 463.58 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 4687562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).