N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine

C23H19N7O2 — CID 171340495

About N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine

N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine (PubChem CID 171340495) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine
• PubChem CID: 171340495
• Molecular Formula: C23H19N7O2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine
• SMILES: CC(=NNc1nc2ccccc2o1)c1cccc(C(C)=NNc2nc3ccccc3o2)n1
• InChI: InChI=1S/C23H19N7O2/c1-14(27-29-22-25-18-8-3-5-12-20(18)31-22)16-10-7-11-17(24-16)15(2)28-30-23-26-19-9-4-6-13-21(19)32-23/h3-13H,1-2H3,(H,25,29)(H,26,30)
• InChIKey: FREUPHKACHJMOP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine (CID 171340495) is N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine is CC(=NNc1nc2ccccc2o1)c1cccc(C(C)=NNc2nc3ccccc3o2)n1.

What is the InChIKey of N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine?

The InChIKey is FREUPHKACHJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-14(27-29-22-25-18-8-3-5-12-20(18)31-22)16-10-7-11-17(24-16)15(2)28-30-23-26-19-9-4-6-13-21(19)32-23/h3-13H,1-2H3,(H,25,29)(H,26,30).

What are the key properties of N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine?

N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine has a molecular weight of 425.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[N-(1,3-benzoxazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 171340495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).