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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
Names and Synonyms:
N-[[(5S)-2-Oxo-3-[4-(3-Oxo-4-Morpholinyl)Phenyl]-5-Oxazolidinyl]Methyl]-2-Thiophenecarboxamide
2-Thiophenecarboxamide, N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-
N-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide
Identifiers:
SMILES:
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.44 g/mol | CAS Common Chemistry |
| 401.4440000000001 g/mol | RDKit | |
| 401.104541708 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 |
| LogP | 1.8664999999999994 | RDKit |
| Molar Refractivity | 103.88120000000002 | RDKit |
