1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C31H26N4O2S2 — CID 59646762

About 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 59646762) has the molecular formula C31H26N4O2S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 59646762
• Molecular Formula: C31H26N4O2S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.15
• IUPAC Name: 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3noc(C)c3-c3csc(C4CCN(C(=O)Cc5cccs5)CC4)n3)c2)cc1
• InChI: InChI=1S/C31H26N4O2S2/c1-20-29(30(34-37-20)24-6-3-5-23(17-24)21-8-10-25(32-2)11-9-21)27-19-39-31(33-27)22-12-14-35(15-13-22)28(36)18-26-7-4-16-38-26/h3-11,16-17,19,22H,12-15,18H2,1H3
• InChIKey: JFTOVVFGPMPHSH-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 63.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 59646762) is 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is [C-]#[N+]c1ccc(-c2cccc(-c3noc(C)c3-c3csc(C4CCN(C(=O)Cc5cccs5)CC4)n3)c2)cc1.

What is the InChIKey of 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is JFTOVVFGPMPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S2/c1-20-29(30(34-37-20)24-6-3-5-23(17-24)21-8-10-25(32-2)11-9-21)27-19-39-31(33-27)22-12-14-35(15-13-22)28(36)18-26-7-4-16-38-26/h3-11,16-17,19,22H,12-15,18H2,1H3.

What are the key properties of 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 550.71 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 59646762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).