1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone

C27H28N4O2S — CID 50837034

About 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone

1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone (PubChem CID 50837034) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
• PubChem CID: 50837034
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
• SMILES: COc1cccc(N2CCN(C(=O)Cn3cccc3-c3nc(-c4ccc(C)cc4)cs3)CC2)c1
• InChI: InChI=1S/C27H28N4O2S/c1-20-8-10-21(11-9-20)24-19-34-27(28-24)25-7-4-12-31(25)18-26(32)30-15-13-29(14-16-30)22-5-3-6-23(17-22)33-2/h3-12,17,19H,13-16,18H2,1-2H3
• InChIKey: HAEZLCGHGZBYCV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?

The IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone (CID 50837034) is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?

The canonical SMILES for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cn3cccc3-c3nc(-c4ccc(C)cc4)cs3)CC2)c1.

What is the InChIKey of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?

The InChIKey is HAEZLCGHGZBYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-20-8-10-21(11-9-20)24-19-34-27(28-24)25-7-4-12-31(25)18-26(32)30-15-13-29(14-16-30)22-5-3-6-23(17-22)33-2/h3-12,17,19H,13-16,18H2,1-2H3.

What are the key properties of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?

1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone has a molecular weight of 472.61 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 50837034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).