2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone

C22H25N3O3S2 — CID 30860633

About 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 30860633) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 30860633
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1OC
• InChI: InChI=1S/C22H25N3O3S2/c1-27-18-6-5-16(12-19(18)28-2)13-22(26)25-9-7-24(8-10-25)14-21-23-17(15-30-21)20-4-3-11-29-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3
• InChIKey: NBQNMLLJOKFMCP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone (CID 30860633) is 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is NBQNMLLJOKFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-27-18-6-5-16(12-19(18)28-2)13-22(26)25-9-7-24(8-10-25)14-21-23-17(15-30-21)20-4-3-11-29-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?

2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 443.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30860633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).