N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C22H27F4N7O4S — CID 71043935

About N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 71043935) has the molecular formula C22H27F4N7O4S and a molecular weight of 561.56 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 71043935
• Molecular Formula: C22H27F4N7O4S
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: CCN(CCN(NC)C(=O)NCc1nccs1)c1c(F)cc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
• InChI: InChI=1S/C22H27F4N7O4S/c1-3-31(5-6-33(27-2)21(35)30-11-17-28-4-7-38-17)18-15(23)8-13(9-16(18)24)32-12-14(37-22(32)36)10-29-20(34)19(25)26/h4,7-9,14,19,27H,3,5-6,10-12H2,1-2H3,(H,29,34)(H,30,35)/t14-/m0/s1
• InChIKey: DBFHDTCSLQSTBM-AWEZNQCLSA-N
• XLogP: 2.30
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 71043935) is N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is CCN(CCN(NC)C(=O)NCc1nccs1)c1c(F)cc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.

What is the InChIKey of N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is DBFHDTCSLQSTBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F4N7O4S/c1-3-31(5-6-33(27-2)21(35)30-11-17-28-4-7-38-17)18-15(23)8-13(9-16(18)24)32-12-14(37-22(32)36)10-29-20(34)19(25)26/h4,7-9,14,19,27H,3,5-6,10-12H2,1-2H3,(H,29,34)(H,30,35)/t14-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 561.56 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 71043935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).