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2-Chloro-4-[[(1R,2S)-1-[5-(4-Cyanophenyl)-1,3,4-Oxadiazol-2-Yl]-2-Hydroxypropyl]Amino]-3-Methylbenzonitrile
CAS: 1182367-47-0 | C20H16ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1182367-47-0
Molecular Formula:
C20H16ClN5O2
Molecular Mass:
393.83 g/mol
Names and Synonyms:
2-Chloro-4-[[(1R,2S)-1-[5-(4-Cyanophenyl)-1,3,4-Oxadiazol-2-Yl]-2-Hydroxypropyl]Amino]-3-Methylbenzonitrile
Benzonitrile, 2-chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methyl-
2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
RAD 140
Testolone
Vosilasarm
Identifiers:
SMILES:
Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChI:
InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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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 | 393.83 g/mol | CAS Common Chemistry |
| 393.8340000000002 g/mol | RDKit | |
| 393.099252432 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C2=NN=C(O2)C(NC3=CC=C(C#N)C(Cl)=C3C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMBUPPIEVAFYHO-KPZWWZAWSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.76000000000002 Ų | RDKit |
| LogP | 3.975780000000002 | RDKit |
| Molar Refractivity | 103.39750000000002 | RDKit |
