N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine

C23H28N4O2S — CID 74074716

About N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine

N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine (PubChem CID 74074716) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine
• PubChem CID: 74074716
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine
• SMILES: COc1c(C)cnc(CSc2nc3cc4c(cc3[nH]2)C(C)(C)C(=NO)C4(C)C)c1C
• InChI: InChI=1S/C23H28N4O2S/c1-12-10-24-18(13(2)19(12)29-7)11-30-21-25-16-8-14-15(9-17(16)26-21)23(5,6)20(27-28)22(14,3)4/h8-10,28H,11H2,1-7H3,(H,25,26)
• InChIKey: VHAFGTLDSPFCDA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine?

The IUPAC name of N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine (CID 74074716) is N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine.

What is the SMILES notation for N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine?

The canonical SMILES for N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine is COc1c(C)cnc(CSc2nc3cc4c(cc3[nH]2)C(C)(C)C(=NO)C4(C)C)c1C.

What is the InChIKey of N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine?

The InChIKey is VHAFGTLDSPFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-12-10-24-18(13(2)19(12)29-7)11-30-21-25-16-8-14-15(9-17(16)26-21)23(5,6)20(27-28)22(14,3)4/h8-10,28H,11H2,1-7H3,(H,25,26).

What are the key properties of N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine?

N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine has a molecular weight of 424.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-ylidene]hydroxylamine is sourced from PubChem (CID 74074716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).