2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile

C16H14N4O — CID 95971400

IUPAC2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CNc1ncccc1C#N)c1nc2ccccc2o1
InChIInChI=1S/C16H14N4O/c1-11(10-19-15-12(9-17)5-4-8-18-15)16-20-13-6-2-3-7-14(13)21-16/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyXJABBFUPRQALED-NSHDSACASA-N
MW278.31 g/mol
LogP3.31
Rot. Bonds4

About 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile

2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile (PubChem CID 95971400) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile
PubChem CID95971400
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CNc1ncccc1C#N)c1nc2ccccc2o1
InChIInChI=1S/C16H14N4O/c1-11(10-19-15-12(9-17)5-4-8-18-15)16-20-13-6-2-3-7-14(13)21-16/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyXJABBFUPRQALED-NSHDSACASA-N
XLogP3.31
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(methylamino)propylamino]pyridine-3-carbonitrile
CID 126976361
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide
CID 9049565
2-[(5-methylfuran-2-yl)methylamino]pyridine-3-carbonitrile
CID 62523720
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
2-[2-(quinazolin-4-ylamino)ethylamino]pyridine-3-carbonitrile
CID 53498953
2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
CID 65224477
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
2-[(2-hydroxyphenyl)methylamino]pyridine-3-carbonitrile
CID 113228777
2-(2-methylprop-2-enylamino)pyridine-3-carbonitrile
CID 114617287

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile (CID 95971400) is 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile is C[C@@H](CNc1ncccc1C#N)c1nc2ccccc2o1.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile?
The InChIKey is XJABBFUPRQALED-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N4O/c1-11(10-19-15-12(9-17)5-4-8-18-15)16-20-13-6-2-3-7-14(13)21-16/h2-8,11H,10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile?
2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 95971400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).