[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C25H27ClN2O2S — CID 19483395

About [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19483395) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19483395
• Molecular Formula: C25H27ClN2O2S
• Molecular Weight: 455.02 g/mol
• Exact Mass: 454.15
• IUPAC Name: [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(OCc2csc(C(=O)N3CCN(Cc4ccccc4C)CC3)c2)ccc1Cl
• InChI: InChI=1S/C25H27ClN2O2S/c1-18-5-3-4-6-21(18)15-27-9-11-28(12-10-27)25(29)24-14-20(17-31-24)16-30-22-7-8-23(26)19(2)13-22/h3-8,13-14,17H,9-12,15-16H2,1-2H3
• InChIKey: ZPZTYVCMVZYKAA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19483395) is [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2csc(C(=O)N3CCN(Cc4ccccc4C)CC3)c2)ccc1Cl.

What is the InChIKey of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is ZPZTYVCMVZYKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-18-5-3-4-6-21(18)15-27-9-11-28(12-10-27)25(29)24-14-20(17-31-24)16-30-22-7-8-23(26)19(2)13-22/h3-8,13-14,17H,9-12,15-16H2,1-2H3.

What are the key properties of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 455.02 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19483395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).