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Molecule
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
Identifiers
CAS Registry Number
1182367-47-0
SMILES
Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChI Key
XMBUPPIEVAFYHO-KPZWWZAWSA-N
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
Names and Synonyms
- 2-Chloro-4-[[(1R,2S)-1-[5-(4-Cyanophenyl)-1,3,4-Oxadiazol-2-Yl]-2-Hydroxypropyl]Amino]-3-Methylbenzonitrile Synonym
- Benzonitrile, 2-chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methyl- Synonym
- 2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile Synonym
- RAD 140 Synonym
- Testolone Synonym
- Vosilasarm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.83 g/mol | CAS Common Chemistry |
| 393.8340000000002 g/mol | RDKit | |
| 393.834 g/mol | RDKit | |
| 393.831 g/mol | chempirical lib | |
| 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 |
| 118.76 Ų | RDKit | |
| LogP | 3.975780000000002 | RDKit |
| 3.9758 | RDKit | |
| Molar Refractivity | 103.39750000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 393.099252432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 393.83 g/mol. Edit any field — others recompute live.
