2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C32H38N4O3S — CID 74224948

About 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 74224948) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 74224948
• Molecular Formula: C32H38N4O3S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)N4CCN(C/C=C\c5ccccc5)CC4)cs3)CC2)cc1C
• InChI: InChI=1S/C32H38N4O3S/c1-24-10-11-28(21-25(24)2)39-22-30(37)35-15-12-27(13-16-35)31-33-29(23-40-31)32(38)36-19-17-34(18-20-36)14-6-9-26-7-4-3-5-8-26/h3-11,21,23,27H,12-20,22H2,1-2H3/b9-6-
• InChIKey: RUIDZGBOMGIQKS-TWGQIWQCSA-N
• XLogP: 5.02
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 74224948) is 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)N4CCN(C/C=C\c5ccccc5)CC4)cs3)CC2)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is RUIDZGBOMGIQKS-TWGQIWQCSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-24-10-11-28(21-25(24)2)39-22-30(37)35-15-12-27(13-16-35)31-33-29(23-40-31)32(38)36-19-17-34(18-20-36)14-6-9-26-7-4-3-5-8-26/h3-11,21,23,27H,12-20,22H2,1-2H3/b9-6-.

What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 558.75 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 74224948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).