4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C27H22N4O5S2 — CID 3464705

About 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3464705) has the molecular formula C27H22N4O5S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 3464705
• Molecular Formula: C27H22N4O5S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.10
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C27H22N4O5S2/c32-24(17-8-10-18(11-9-17)31-25(33)20-6-2-3-7-21(20)26(31)34)29-27-28-22-13-12-19(16-23(22)37-27)38(35,36)30-14-4-1-5-15-30/h2-3,6-13,16H,1,4-5,14-15H2,(H,28,29,32)
• InChIKey: BJIZUWDJBBAUQG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 3464705) is 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is BJIZUWDJBBAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S2/c32-24(17-8-10-18(11-9-17)31-25(33)20-6-2-3-7-21(20)26(31)34)29-27-28-22-13-12-19(16-23(22)37-27)38(35,36)30-14-4-1-5-15-30/h2-3,6-13,16H,1,4-5,14-15H2,(H,28,29,32).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 546.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3464705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).