N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H21FN6O3S — CID 18378813

About N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 18378813) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 18378813
• Molecular Formula: C20H21FN6O3S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(-n3cnc(CSc4nccn4C)c3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H21FN6O3S/c1-13(28)23-8-16-10-27(20(29)30-16)15-3-4-18(17(21)7-15)26-9-14(24-12-26)11-31-19-22-5-6-25(19)2/h3-7,9,12,16H,8,10-11H2,1-2H3,(H,23,28)
• InChIKey: KYICAAJRIJVGCP-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 18378813) is N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-n3cnc(CSc4nccn4C)c3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is KYICAAJRIJVGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-13(28)23-8-16-10-27(20(29)30-16)15-3-4-18(17(21)7-15)26-9-14(24-12-26)11-31-19-22-5-6-25(19)2/h3-7,9,12,16H,8,10-11H2,1-2H3,(H,23,28).

What are the key properties of N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 18378813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).