4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile

C23H21ClN4O2 — CID 58035699

IUPAC4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c(CCC)c1Cl
InChIInChI=1S/C23H21ClN4O2/c1-4-5-18-17(10-11-20(26-3)21(18)24)12-19(14(2)29)23-28-27-22(30-23)16-8-6-15(13-25)7-9-16/h6-11,14,19,29H,4-5,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyWTHUQHUKBPXWNT-IFXJQAMLSA-N
MW420.90 g/mol
LogP5.47
Rot. Bonds7

About 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 58035699) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID58035699
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c(CCC)c1Cl
InChIInChI=1S/C23H21ClN4O2/c1-4-5-18-17(10-11-20(26-3)21(18)24)12-19(14(2)29)23-28-27-22(30-23)16-8-6-15(13-25)7-9-16/h6-11,14,19,29H,4-5,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyWTHUQHUKBPXWNT-IFXJQAMLSA-N
XLogP5.47
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol
CID 58433641
[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
CID 58433674
[4-[5-[(2R,3S)-3-acetyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 58433540
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 90026926
tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
CID 58433589
[5-[5-[(2R,3R)-3-butanoyloxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl] butanoate
CID 58433554
[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
CID 59193083
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide
CID 157362225
2-[(E)-1-(3-chloro-4-isocyano-2-methylphenyl)but-2-en-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-(trifluoromethyl)benzohydrazide;(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-ol;thiophosphorosomethane
CID 158383223
4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
CID 75379799
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
CID 160743316

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 58035699) is 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c(CCC)c1Cl.
What is the InChIKey of 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is WTHUQHUKBPXWNT-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-4-5-18-17(10-11-20(26-3)21(18)24)12-19(14(2)29)23-28-27-22(30-23)16-8-6-15(13-25)7-9-16/h6-11,14,19,29H,4-5,12H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 420.90 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 58035699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).