2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile

C21H21ClN4O2 — CID 166045143

IUPAC2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile
SMILESCC(C)c1ccc(-c2nnc([C@H](Nc3ccc(C#N)c(Cl)c3)[C@H](C)O)o2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-12(2)14-4-6-15(7-5-14)20-25-26-21(28-20)19(13(3)27)24-17-9-8-16(11-23)18(22)10-17/h4-10,12-13,19,24,27H,1-3H3/t13-,19+/m0/s1
InChIKeyHDCCAURJWDQMEL-ORAYPTAESA-N
MW396.88 g/mol
LogP4.92
Rot. Bonds6

About 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile

2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile (PubChem CID 166045143) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile
PubChem CID166045143
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile
SMILESCC(C)c1ccc(-c2nnc([C@H](Nc3ccc(C#N)c(Cl)c3)[C@H](C)O)o2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-12(2)14-4-6-15(7-5-14)20-25-26-21(28-20)19(13(3)27)24-17-9-8-16(11-23)18(22)10-17/h4-10,12-13,19,24,27H,1-3H3/t13-,19+/m0/s1
InChIKeyHDCCAURJWDQMEL-ORAYPTAESA-N
XLogP4.92
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile
CID 163943855
4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile
CID 70671966
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
2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
CID 166045132
4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 70671953
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 88901929
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
CID 143851389

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile (CID 166045143) is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile is CC(C)c1ccc(-c2nnc([C@H](Nc3ccc(C#N)c(Cl)c3)[C@H](C)O)o2)cc1.
What is the InChIKey of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile?
The InChIKey is HDCCAURJWDQMEL-ORAYPTAESA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12(2)14-4-6-15(7-5-14)20-25-26-21(28-20)19(13(3)27)24-17-9-8-16(11-23)18(22)10-17/h4-10,12-13,19,24,27H,1-3H3/t13-,19+/m0/s1.
What are the key properties of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile?
2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile has a molecular weight of 396.88 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile is sourced from PubChem (CID 166045143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).