N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide

C25H21N3O4S2 — CID 16551505

About N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide (PubChem CID 16551505) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
• PubChem CID: 16551505
• Molecular Formula: C25H21N3O4S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
• SMILES: O=C(CCCSc1nc2ccccc2s1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21N3O4S2/c29-23(10-5-13-33-25-28-19-8-3-4-9-22(19)34-25)27-18-7-2-1-6-17(18)24(30)26-16-11-12-20-21(14-16)32-15-31-20/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,26,30)(H,27,29)
• InChIKey: DZMCPFJILPEPDY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide (CID 16551505) is N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide is O=C(CCCSc1nc2ccccc2s1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide?

The InChIKey is DZMCPFJILPEPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c29-23(10-5-13-33-25-28-19-8-3-4-9-22(19)34-25)27-18-7-2-1-6-17(18)24(30)26-16-11-12-20-21(14-16)32-15-31-20/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,26,30)(H,27,29).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide?

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide has a molecular weight of 491.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide is sourced from PubChem (CID 16551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).