1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone

C18H25N3O4S — CID 86983921

About 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone (PubChem CID 86983921) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone
• PubChem CID: 86983921
• Molecular Formula: C18H25N3O4S
• Molecular Weight: 379.48 g/mol
• Exact Mass: 379.16
• IUPAC Name: 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone
• SMILES: Cc1cc(CN(C)CC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)no1
• InChI: InChI=1S/C18H25N3O4S/c1-12-7-17(14(3)21(12)16-5-6-26(23,24)11-16)18(22)10-20(4)9-15-8-13(2)25-19-15/h7-8,16H,5-6,9-11H2,1-4H3
• InChIKey: MQMRLVPHOIUXRC-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 85.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.48
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone?

The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone (CID 86983921) is 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone.

What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone?

The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone is Cc1cc(CN(C)CC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)no1.

What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone?

The InChIKey is MQMRLVPHOIUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-7-17(14(3)21(12)16-5-6-26(23,24)11-16)18(22)10-20(4)9-15-8-13(2)25-19-15/h7-8,16H,5-6,9-11H2,1-4H3.

What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone?

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone has a molecular weight of 379.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]ethanone is sourced from PubChem (CID 86983921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).