(4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide

C29H24FN3O4S — CID 98423544

About (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide

(4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 98423544) has the molecular formula C29H24FN3O4S and a molecular weight of 529.59 g/mol. Its IUPAC name is (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98423544
• Molecular Formula: C29H24FN3O4S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.15
• IUPAC Name: (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1ccc(CN2C(=O)O[C@@H](c3cccc(NC(=O)c4cccs4)c3)[C@H]2C(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H24FN3O4S/c1-18-7-9-19(10-8-18)17-33-25(28(35)31-22-13-11-21(30)12-14-22)26(37-29(33)36)20-4-2-5-23(16-20)32-27(34)24-6-3-15-38-24/h2-16,25-26H,17H2,1H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1
• InChIKey: PTQNCFIJTFTIMB-UIOOFZCWSA-N
• XLogP: 6.15
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide (CID 98423544) is (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide is Cc1ccc(CN2C(=O)O[C@@H](c3cccc(NC(=O)c4cccs4)c3)[C@H]2C(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The InChIKey is PTQNCFIJTFTIMB-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H24FN3O4S/c1-18-7-9-19(10-8-18)17-33-25(28(35)31-22-13-11-21(30)12-14-22)26(37-29(33)36)20-4-2-5-23(16-20)32-27(34)24-6-3-15-38-24/h2-16,25-26H,17H2,1H3,(H,31,35)(H,32,34)/t25-,26-/m0/s1.

What are the key properties of (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

(4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-5-[3-(thiophene-2-carbonylamino)phenyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98423544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).