2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide

C₂₅H₃₄N₄O₃S — CID 121321347

About 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide

2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide (PubChem CID 121321347) has the molecular formula C₂₅H₃₄N₄O₃S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
• PubChem CID: 121321347
• Molecular Formula: C₂₅H₃₄N₄O₃S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
• SMILES: COc1ccc(C(NC(=O)C(C)(C)N2CC3CN32)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1
• InChI: InChI=1S/C25H34N4O3S/c1-25(2,29-16-19-15-28(19)29)24(31)27-22(17-7-11-20(32-3)12-8-17)23(30)26-18-9-13-21(14-10-18)33(4,5)6/h7-14,19,22H,15-16H2,1-6H3,(H,26,30)(H,27,31)
• InChIKey: JQUIMUHQPURCMN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 73.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?

The IUPAC name of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide (CID 121321347) is 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide.

What is the SMILES notation for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?

The canonical SMILES for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide is COc1ccc(C(NC(=O)C(C)(C)N2CC3CN32)C(=O)Nc2ccc(S(C)(C)C)cc2)cc1.

What is the InChIKey of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?

The InChIKey is JQUIMUHQPURCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-25(2,29-16-19-15-28(19)29)24(31)27-22(17-7-11-20(32-3)12-8-17)23(30)26-18-9-13-21(14-10-18)33(4,5)6/h7-14,19,22H,15-16H2,1-6H3,(H,26,30)(H,27,31).

What are the key properties of 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide?

2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide has a molecular weight of 470.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 121321347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121321347 — identifiers, structure, computed properties (public domain)

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