N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide

C26H28N4O4S2 — CID 41188454

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41188454) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
• PubChem CID: 41188454
• Molecular Formula: C26H28N4O4S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.16
• IUPAC Name: N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C26H28N4O4S2/c1-4-15-29-23-14-11-20(27-18(3)31)17-24(23)35-26(29)28-25(32)19-9-12-22(13-10-19)36(33,34)30-16-7-6-8-21(30)5-2/h1,9-14,17,21H,5-8,15-16H2,2-3H3,(H,27,31)/b28-26-/t21-/m0/s1
• InChIKey: HEIMQLZYQYYTCF-MZWSHWQKSA-N
• XLogP: 3.99
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide?

The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide (CID 41188454) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide?

The InChIKey is HEIMQLZYQYYTCF-MZWSHWQKSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-4-15-29-23-14-11-20(27-18(3)31)17-24(23)35-26(29)28-25(32)19-9-12-22(13-10-19)36(33,34)30-16-7-6-8-21(30)5-2/h1,9-14,17,21H,5-8,15-16H2,2-3H3,(H,27,31)/b28-26-/t21-/m0/s1.

What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide?

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 524.67 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41188454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).