2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C26H26N4O3S2 — CID 45187792

About 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45187792) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 45187792
• Molecular Formula: C26H26N4O3S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C(C1CCCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)C1)N1CCSCC1
• InChI: InChI=1S/C26H26N4O3S2/c31-24(28-11-13-34-14-12-28)17-5-4-10-29(15-17)20-8-3-6-18-23(20)26(33)30(25(18)32)16-22-27-19-7-1-2-9-21(19)35-22/h1-3,6-9,17H,4-5,10-16H2
• InChIKey: AFGGIHZAHNKJEX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45187792) is 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)C1)N1CCSCC1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is AFGGIHZAHNKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c31-24(28-11-13-34-14-12-28)17-5-4-10-29(15-17)20-8-3-6-18-23(20)26(33)30(25(18)32)16-22-27-19-7-1-2-9-21(19)35-22/h1-3,6-9,17H,4-5,10-16H2.

What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 506.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45187792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).