2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile

C18H15ClN4O2 — CID 67006431

IUPAC2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
SMILESCc1c(NC(CO)c2nnc(-c3ccccc3)o2)ccc(C#N)c1Cl
InChIInChI=1S/C18H15ClN4O2/c1-11-14(8-7-13(9-20)16(11)19)21-15(10-24)18-23-22-17(25-18)12-5-3-2-4-6-12/h2-8,15,21,24H,10H2,1H3
InChIKeyPINDWGYZWCFTMK-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.72
Rot. Bonds5

About 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile

2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile (PubChem CID 67006431) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
PubChem CID67006431
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
SMILESCc1c(NC(CO)c2nnc(-c3ccccc3)o2)ccc(C#N)c1Cl
InChIInChI=1S/C18H15ClN4O2/c1-11-14(8-7-13(9-20)16(11)19)21-15(10-24)18-23-22-17(25-18)12-5-3-2-4-6-12/h2-8,15,21,24H,10H2,1H3
InChIKeyPINDWGYZWCFTMK-UHFFFAOYSA-N
XLogP3.72
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
[(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-[[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67007036
2-chloro-4-[[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67006124
2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 68639379
4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
CID 143851389
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
CID 166045132
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
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
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
[(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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile (CID 67006431) is 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile is Cc1c(NC(CO)c2nnc(-c3ccccc3)o2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile?
The InChIKey is PINDWGYZWCFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-14(8-7-13(9-20)16(11)19)21-15(10-24)18-23-22-17(25-18)12-5-3-2-4-6-12/h2-8,15,21,24H,10H2,1H3.
What are the key properties of 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile?
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile has a molecular weight of 354.80 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 67006431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).