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

C19H16ClIN4O2 — CID 68639379

IUPAC2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
SMILESCc1c(N[C@H](c2nnc(-c3ccc(I)cc3)o2)C(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClIN4O2/c1-10-15(8-5-13(9-22)16(10)20)23-17(11(2)26)19-25-24-18(27-19)12-3-6-14(21)7-4-12/h3-8,11,17,23,26H,1-2H3/t11?,17-/m0/s1
InChIKeyRPSLJTGBAHSCTD-KLLZUTDZSA-N
MW494.72 g/mol
LogP4.71
Rot. Bonds5

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

2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile (PubChem CID 68639379) has the molecular formula C19H16ClIN4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
PubChem CID68639379
Molecular FormulaC19H16ClIN4O2
Molecular Weight494.72 g/mol
Exact Mass494.00
IUPAC Name2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
SMILESCc1c(N[C@H](c2nnc(-c3ccc(I)cc3)o2)C(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClIN4O2/c1-10-15(8-5-13(9-22)16(10)20)23-17(11(2)26)19-25-24-18(27-19)12-3-6-14(21)7-4-12/h3-8,11,17,23,26H,1-2H3/t11?,17-/m0/s1
InChIKeyRPSLJTGBAHSCTD-KLLZUTDZSA-N
XLogP4.71
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
CID 88901929
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
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
[(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-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
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-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile (CID 68639379) is 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile is Cc1c(N[C@H](c2nnc(-c3ccc(I)cc3)o2)C(C)O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
The InChIKey is RPSLJTGBAHSCTD-KLLZUTDZSA-N. The full InChI is InChI=1S/C19H16ClIN4O2/c1-10-15(8-5-13(9-22)16(10)20)23-17(11(2)26)19-25-24-18(27-19)12-3-6-14(21)7-4-12/h3-8,11,17,23,26H,1-2H3/t11?,17-/m0/s1.
What are the key properties of 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile?
2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile has a molecular weight of 494.72 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1S)-2-hydroxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 68639379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).