6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile

C22H18N4O — CID 164915700

IUPAC6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1C[C@H](N)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C22H18N4O/c1-14-10-15(12-23)13-25-20(14)11-19(24)16-6-2-3-7-17(16)22-18-8-4-5-9-21(18)27-26-22/h2-10,13,19H,11,24H2,1H3/t19-/m0/s1
InChIKeyLFVKWWNPTYQRFX-IBGZPJMESA-N
MW354.41 g/mol
LogP4.31
Rot. Bonds4

About 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile

6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile (PubChem CID 164915700) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile
PubChem CID164915700
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1C[C@H](N)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C22H18N4O/c1-14-10-15(12-23)13-25-20(14)11-19(24)16-6-2-3-7-17(16)22-18-8-4-5-9-21(18)27-26-22/h2-10,13,19H,11,24H2,1H3/t19-/m0/s1
InChIKeyLFVKWWNPTYQRFX-IBGZPJMESA-N
XLogP4.31
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.31
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]-5-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile (CID 164915700) is 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1C[C@H](N)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile?
The InChIKey is LFVKWWNPTYQRFX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18N4O/c1-14-10-15(12-23)13-25-20(14)11-19(24)16-6-2-3-7-17(16)22-18-8-4-5-9-21(18)27-26-22/h2-10,13,19H,11,24H2,1H3/t19-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile?
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-5-methylpyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 4.31, 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]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 164915700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).