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Molecule
N-[[(5S)-2-Oxo-3-[4-(3-Oxo-4-Morpholinyl)Phenyl]-5-Oxazolidinyl]Methyl]-2-Thiophenecarboxamide
CAS: 1415566-28-7 · C19H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1415566-28-7
- Molecular Formula
- C19H19N3O5S
- Molecular Mass
- 401.44 g/mol
Identifiers
CAS Registry Number
1415566-28-7
SMILES
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1
InChI Key
SJVCANNMDYDYLN-HNNXBMFYSA-N
InChI
InChI=1S/C19H19N3O5S/c23-17-12-26-8-7-21(17)13-3-5-14(6-4-13)22-11-15(27-19(22)25)10-20-18(24)16-2-1-9-28-16/h1-6,9,15H,7-8,10-12H2,(H,20,24)/t15-/m0/s1
Names and Synonyms
- N-[[(5S)-2-Oxo-3-[4-(3-Oxo-4-Morpholinyl)Phenyl]-5-Oxazolidinyl]Methyl]-2-Thiophenecarboxamide Synonym
- 2-Thiophenecarboxamide, N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]- Synonym
- N-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.44 g/mol | CAS Common Chemistry |
| 401.4440000000001 g/mol | RDKit | |
| 401.444 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CNC(=O)C=2SC=CC2)CN1C3=CC=C(C=C3)N4C(=O)COCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3O5S/c23-17-12-26-8-7-21(17)13-3-5-14(6-4-13)22-11-15(27-19(22)25)10-20-18(24)16-2-1-9-28-16/h1-6,9,15H,7-8,10-12H2,(H,20,24)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJVCANNMDYDYLN-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.18 Ų | RDKit |
| 87.72 Ų | chempirical lib | |
| LogP | 1.8664999999999994 | RDKit |
| 1.8665 | RDKit | |
| Molar Refractivity | 103.88120000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 401.104541708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 401.44 g/mol. Edit any field — others recompute live.
