[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate

C27H20ClN5O3 — CID 59193083

IUPAC[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
SMILES[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C27H20ClN5O3/c1-16-21(13-14-22(30-3)23(16)28)31-24(17(2)35-27(34)20-7-5-4-6-8-20)26-33-32-25(36-26)19-11-9-18(15-29)10-12-19/h4-14,17,24,31H,1-2H3/t17-,24+/m0/s1
InChIKeyVISRHRDWMYHYTR-BXKMTCNYSA-N
MW497.94 g/mol
LogP6.52
Rot. Bonds7

About [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate

[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate (PubChem CID 59193083) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
PubChem CID59193083
Molecular FormulaC27H20ClN5O3
Molecular Weight497.94 g/mol
Exact Mass497.13
IUPAC Name[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate
SMILES[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C27H20ClN5O3/c1-16-21(13-14-22(30-3)23(16)28)31-24(17(2)35-27(34)20-7-5-4-6-8-20)26-33-32-25(36-26)19-11-9-18(15-29)10-12-19/h4-14,17,24,31H,1-2H3/t17-,24+/m0/s1
InChIKeyVISRHRDWMYHYTR-BXKMTCNYSA-N
XLogP6.52
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;[4-[5-[(1R,2S)-2-benzoyloxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl] benzoate;2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 159167393
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
[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate
CID 87490870
2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 68639379
N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 72539616
2-chloro-4-[[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67007036
4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 67006030
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane
CID 157287912
2-chloro-4-[[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67006124
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
[(2S,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] butanoate
CID 58433674
2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate?
The IUPAC name of [(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) is [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate?
The canonical SMILES for [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate is [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)c2ccccc2)c(C)c1Cl.
What is the InChIKey of [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate?
The InChIKey is VISRHRDWMYHYTR-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H20ClN5O3/c1-16-21(13-14-22(30-3)23(16)28)31-24(17(2)35-27(34)20-7-5-4-6-8-20)26-33-32-25(36-26)19-11-9-18(15-29)10-12-19/h4-14,17,24,31H,1-2H3/t17-,24+/m0/s1.
What are the key properties of [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate?
[(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate has a molecular weight of 497.94 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]propan-2-yl] benzoate is sourced from PubChem (CID 59193083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).