2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C18H18FN3O5S — CID 11384243

About 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11384243) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 11384243
• Molecular Formula: C18H18FN3O5S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.10
• IUPAC Name: 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: N#CCC(=O)NC[C@H]1CN(c2ccc(C3[C@H]4CS(=O)(=O)C[C@@H]34)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H18FN3O5S/c19-15-5-10(1-2-12(15)17-13-8-28(25,26)9-14(13)17)22-7-11(27-18(22)24)6-21-16(23)3-4-20/h1-2,5,11,13-14,17H,3,6-9H2,(H,21,23)/t11-,13-,14+,17?/m0/s1
• InChIKey: XMQLYLZTFKHIBI-DEJFJOPASA-N
• XLogP: 0.94
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11384243) is 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is N#CCC(=O)NC[C@H]1CN(c2ccc(C3[C@H]4CS(=O)(=O)C[C@@H]34)c(F)c2)C(=O)O1.

What is the InChIKey of 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is XMQLYLZTFKHIBI-DEJFJOPASA-N. The full InChI is InChI=1S/C18H18FN3O5S/c19-15-5-10(1-2-12(15)17-13-8-28(25,26)9-14(13)17)22-7-11(27-18(22)24)6-21-16(23)3-4-20/h1-2,5,11,13-14,17H,3,6-9H2,(H,21,23)/t11-,13-,14+,17?/m0/s1.

What are the key properties of 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 407.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[[(5S)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11384243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).