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Pritelivir
CAS: 348086-71-5 | C18H18N4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
348086-71-5
Molecular Formula:
C18H18N4O3S2
Molecular Mass:
402.50 g/mol
Names and Synonyms:
Pritelivir
Benzeneacetamide, N-[5-(aminosulfonyl)-4-methyl-2-thiazolyl]-N-methyl-4-(2-pyridinyl)-
N-[5-(Aminosulfonyl)-4-methyl-2-thiazolyl]-N-methyl-4-(2-pyridinyl)benzeneacetamide
BAY 57-1293
N-[5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridinyl)phenyl]acetamide
Pritelivir
Identifiers:
SMILES:
Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChI:
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 402.50 g/mol | CAS Common Chemistry |
| 402.50100000000015 g/mol | RDKit | |
| 402.08203243599996 g/mol | RDKit | |
| 402.501 g/mol | RDKit | |
| 404.38 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pritelivir | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C1=NC(=C(S1)S(=O)(=O)N)C)C)CC=2C=CC(=CC2)C3=NC=CC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=IVZKZONQVYTCKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[5-(Aminosulfonyl)-4-methyl-1,3-thiazol-2-yl]-N-methyl-2-[4-(2-pyridinyl)phenyl]acetamide | CAS Common Chemistry |
| Pritelivir | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| 26 | chempirical lib | |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 7 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 5 | RDKit |
| 6 | chempirical lib | |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 106.25 Ų | RDKit |
| 136.96 Ų | chempirical lib | |
| LogP | 2.36642 | RDKit |
| 2.3664 | RDKit | |
| 1.87 | chempirical lib | |
| Molar Refractivity | 105.01120000000003 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.24 | chempirical lib |
