1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C23H31N3O4S — CID 26551442

About 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 26551442) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 26551442
• Molecular Formula: C23H31N3O4S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.20
• IUPAC Name: 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccccc1N1CCN(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)CC1
• InChI: InChI=1S/C23H31N3O4S/c1-17-14-20(18(2)26(17)19-8-13-31(28,29)16-19)22(27)15-24-9-11-25(12-10-24)21-6-4-5-7-23(21)30-3/h4-7,14,19H,8-13,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: WUTIQPIDJGHYKD-IBGZPJMESA-N
• XLogP: 2.48
• TPSA: 71.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 26551442) is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)CC1.

What is the InChIKey of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is WUTIQPIDJGHYKD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17-14-20(18(2)26(17)19-8-13-31(28,29)16-19)22(27)15-24-9-11-25(12-10-24)21-6-4-5-7-23(21)30-3/h4-7,14,19H,8-13,15-16H2,1-3H3/t19-/m0/s1.

What are the key properties of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 445.59 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26551442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).