CID 134788645

C₂₂H₂₆N₄O₄S — CID 134788645

About CID 134788645

CID 134788645 (PubChem CID 134788645) has the molecular formula C₂₂H₂₆N₄O₄S and a molecular weight of 442.54 g/mol.

Molecular Properties

• Compound Name: CID 134788645
• PubChem CID: 134788645
• Molecular Formula: C₂₂H₂₆N₄O₄S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: —
• SMILES: CCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2
• InChI: InChI=1S/C22H26N4O4S/c1-5-20-23-19-11-13-26(31(27,28)22-14(2)25-30-15(22)3)12-10-18(19)21(24-20)16-6-8-17(29-4)9-7-16/h6-9H,5,10-13H2,1-4H3
• InChIKey: BKPVBODHXZPZGN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 134788645?

The IUPAC name of CID 134788645 (CID 134788645) is not available.

What is the SMILES notation for CID 134788645?

The canonical SMILES for CID 134788645 is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2.

What is the InChIKey of CID 134788645?

The InChIKey is BKPVBODHXZPZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-5-20-23-19-11-13-26(31(27,28)22-14(2)25-30-15(22)3)12-10-18(19)21(24-20)16-6-8-17(29-4)9-7-16/h6-9H,5,10-13H2,1-4H3.

What are the key properties of CID 134788645?

CID 134788645 has a molecular weight of 442.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134788645 is sourced from PubChem (CID 134788645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134788645 — identifiers, structure, computed properties (public domain)

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