6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile

C21H16N4O — CID 164915365

IUPAC6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H16N4O/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21/h1-10,13,19H,11,23H2/t19-/m0/s1
InChIKeyPUDXJIKWEFYCEX-IBGZPJMESA-N
MW340.39 g/mol
LogP4.00
Rot. Bonds4

About 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile

6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile (PubChem CID 164915365) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile
PubChem CID164915365
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1
InChIInChI=1S/C21H16N4O/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21/h1-10,13,19H,11,23H2/t19-/m0/s1
InChIKeyPUDXJIKWEFYCEX-IBGZPJMESA-N
XLogP4.00
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile (CID 164915365) is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile is N#Cc1ccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)nc1.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile?
The InChIKey is PUDXJIKWEFYCEX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N4O/c22-12-14-9-10-15(24-13-14)11-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)26-25-21/h1-10,13,19H,11,23H2/t19-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile?
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164915365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).