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

C16H19ClN4O2 — CID 166045132

IUPAC2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
SMILESCc1c(N[C@@H](c2nnc(C(C)C)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C16H19ClN4O2/c1-8(2)15-20-21-16(23-15)14(10(4)22)19-12-6-5-11(7-18)13(17)9(12)3/h5-6,8,10,14,19,22H,1-4H3/t10-,14+/m0/s1
InChIKeyKPPKUQSCNGKHKD-IINYFYTJSA-N
MW334.81 g/mol
LogP3.56
Rot. Bonds5

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

2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile (PubChem CID 166045132) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
PubChem CID166045132
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
SMILESCc1c(N[C@@H](c2nnc(C(C)C)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C16H19ClN4O2/c1-8(2)15-20-21-16(23-15)14(10(4)22)19-12-6-5-11(7-18)13(17)9(12)3/h5-6,8,10,14,19,22H,1-4H3/t10-,14+/m0/s1
InChIKeyKPPKUQSCNGKHKD-IINYFYTJSA-N
XLogP3.56
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 70671953
4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 88901929
[(1R,2S)-1-(3-chloro-4-cyano-2-methylanilino)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl] sulfamate
CID 87490870
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-[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-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile
CID 67006759
2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]benzonitrile
CID 166045143

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile (CID 166045132) is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile is Cc1c(N[C@@H](c2nnc(C(C)C)o2)[C@H](C)O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile?
The InChIKey is KPPKUQSCNGKHKD-IINYFYTJSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-8(2)15-20-21-16(23-15)14(10(4)22)19-12-6-5-11(7-18)13(17)9(12)3/h5-6,8,10,14,19,22H,1-4H3/t10-,14+/m0/s1.
What are the key properties of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile?
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile has a molecular weight of 334.81 g/mol, XLogP of 3.56, 5 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-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 166045132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).