CDGSAFQHPOCKDA-UHFFFAOYSA-N

C₃₃H₄₂N₄O₂S — CID 59715053

About CDGSAFQHPOCKDA-UHFFFAOYSA-N

CDGSAFQHPOCKDA-UHFFFAOYSA-N (PubChem CID 59715053) has the molecular formula C₃₃H₄₂N₄O₂S and a molecular weight of 558.79 g/mol. Its IUPAC name is N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: CDGSAFQHPOCKDA-UHFFFAOYSA-N
• PubChem CID: 59715053
• Molecular Formula: C₃₃H₄₂N₄O₂S
• Molecular Weight: 558.79 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=S)NC3CCCCC3)CC2)cc1
• InChI: InChI=1S/C33H42N4O2S/c1-25-15-17-28(18-16-25)37(32(38)31-14-8-24-39-31)29-19-22-36(23-20-29)21-7-10-26-9-5-6-13-30(26)35-33(40)34-27-11-3-2-4-12-27/h5-6,8-9,13-18,24,27,29H,2-4,7,10-12,19-23H2,1H3,(H2,34,35,40)
• InChIKey: CDGSAFQHPOCKDA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CDGSAFQHPOCKDA-UHFFFAOYSA-N?

The IUPAC name of CDGSAFQHPOCKDA-UHFFFAOYSA-N (CID 59715053) is N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.

What is the SMILES notation for CDGSAFQHPOCKDA-UHFFFAOYSA-N?

The canonical SMILES for CDGSAFQHPOCKDA-UHFFFAOYSA-N is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=S)NC3CCCCC3)CC2)cc1.

What is the InChIKey of CDGSAFQHPOCKDA-UHFFFAOYSA-N?

The InChIKey is CDGSAFQHPOCKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2S/c1-25-15-17-28(18-16-25)37(32(38)31-14-8-24-39-31)29-19-22-36(23-20-29)21-7-10-26-9-5-6-13-30(26)35-33(40)34-27-11-3-2-4-12-27/h5-6,8-9,13-18,24,27,29H,2-4,7,10-12,19-23H2,1H3,(H2,34,35,40).

What are the key properties of CDGSAFQHPOCKDA-UHFFFAOYSA-N?

CDGSAFQHPOCKDA-UHFFFAOYSA-N has a molecular weight of 558.79 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CDGSAFQHPOCKDA-UHFFFAOYSA-N is sourced from PubChem (CID 59715053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59715053 — identifiers, structure, computed properties (public domain)

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