N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide

C₂₄H₂₆N₄O₃S — CID 26785463

About N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide

N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide (PubChem CID 26785463) has the molecular formula C₂₄H₂₆N₄O₃S and a molecular weight of 450.56 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
• PubChem CID: 26785463
• Molecular Formula: C₂₄H₂₆N₄O₃S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
• SMILES: Cc1ccc(SCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1
• InChI: InChI=1S/C24H26N4O3S/c1-16-7-10-18(11-8-16)32-15-22(29)26-27-23(30)17-9-12-19-20(14-17)25-21-6-4-2-3-5-13-28(21)24(19)31/h7-12,14H,2-6,13,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BVKKPFRJHVGMLB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?

The IUPAC name of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide (CID 26785463) is N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide.

What is the SMILES notation for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?

The canonical SMILES for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide is Cc1ccc(SCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1.

What is the InChIKey of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?

The InChIKey is BVKKPFRJHVGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-7-10-18(11-8-16)32-15-22(29)26-27-23(30)17-9-12-19-20(14-17)25-21-6-4-2-3-5-13-28(21)24(19)31/h7-12,14H,2-6,13,15H2,1H3,(H,26,29)(H,27,30).

What are the key properties of N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide?

N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide has a molecular weight of 450.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide is sourced from PubChem (CID 26785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26785463 — identifiers, structure, computed properties (public domain)

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