5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C34H42N4O3S3 — CID 4701058

About 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4701058) has the molecular formula C34H42N4O3S3 and a molecular weight of 650.94 g/mol. Its IUPAC name is 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4701058
• Molecular Formula: C34H42N4O3S3
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.24
• IUPAC Name: 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)SC1=S
• InChI: InChI=1S/C34H42N4O3S3/c1-4-5-6-7-8-12-18-37-33(39)31(43-34(37)42)21-28-24-38(29-15-10-9-11-16-29)35-32(28)27-14-13-17-30(20-27)44(40,41)36-22-25(2)19-26(3)23-36/h9-11,13-17,20-21,24-26H,4-8,12,18-19,22-23H2,1-3H3
• InChIKey: LRFGBCFROAXQOM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4701058) is 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)SC1=S.

What is the InChIKey of 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LRFGBCFROAXQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3S3/c1-4-5-6-7-8-12-18-37-33(39)31(43-34(37)42)21-28-24-38(29-15-10-9-11-16-29)35-32(28)27-14-13-17-30(20-27)44(40,41)36-22-25(2)19-26(3)23-36/h9-11,13-17,20-21,24-26H,4-8,12,18-19,22-23H2,1-3H3.

What are the key properties of 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 650.94 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4701058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).