CID 134793011

C₁₈H₂₂N₄O₂S — CID 134793011

About CID 134793011

CID 134793011 (PubChem CID 134793011) has the molecular formula C₁₈H₂₂N₄O₂S and a molecular weight of 358.47 g/mol.

Molecular Properties

• Compound Name: CID 134793011
• PubChem CID: 134793011
• Molecular Formula: C₁₈H₂₂N₄O₂S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: —
• SMILES: O=[S+]1([O-])NCC2(CCN(Cc3cccnc3)CC2)Nc2ccccc21
• InChI: InChI=1S/C18H22N4O2S/c23-25(24)17-6-2-1-5-16(17)21-18(14-20-25)7-10-22(11-8-18)13-15-4-3-9-19-12-15/h1-6,9,12,21H,7-8,10-11,13-14H2,(H-,20,23,24)
• InChIKey: HTFNANGPZKFMQM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 134793011?

The IUPAC name of CID 134793011 (CID 134793011) is not available.

What is the SMILES notation for CID 134793011?

The canonical SMILES for CID 134793011 is O=[S+]1([O-])NCC2(CCN(Cc3cccnc3)CC2)Nc2ccccc21.

What is the InChIKey of CID 134793011?

The InChIKey is HTFNANGPZKFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-25(24)17-6-2-1-5-16(17)21-18(14-20-25)7-10-22(11-8-18)13-15-4-3-9-19-12-15/h1-6,9,12,21H,7-8,10-11,13-14H2,(H-,20,23,24).

What are the key properties of CID 134793011?

CID 134793011 has a molecular weight of 358.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134793011 is sourced from PubChem (CID 134793011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134793011 — identifiers, structure, computed properties (public domain)

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