3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

C21H16N4O — CID 164915379

IUPAC3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3ccccn3)noc2c1
InChIInChI=1S/C21H16N4O/c22-13-14-8-9-18-20(11-14)26-25-21(18)17-7-2-1-6-16(17)19(23)12-15-5-3-4-10-24-15/h1-11,19H,12,23H2/t19-/m0/s1
InChIKeyGNYMWFXXUAOIQG-IBGZPJMESA-N
MW340.39 g/mol
LogP4.00
Rot. Bonds4

About 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (PubChem CID 164915379) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
PubChem CID164915379
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3ccccn3)noc2c1
InChIInChI=1S/C21H16N4O/c22-13-14-8-9-18-20(11-14)26-25-21(18)17-7-2-1-6-16(17)19(23)12-15-5-3-4-10-24-15/h1-11,19H,12,23H2/t19-/m0/s1
InChIKeyGNYMWFXXUAOIQG-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 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The IUPAC name of 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (CID 164915379) is 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.
What is the SMILES notation for 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The canonical SMILES for 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is N#Cc1ccc2c(-c3ccccc3[C@@H](N)Cc3ccccn3)noc2c1.
What is the InChIKey of 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The InChIKey is GNYMWFXXUAOIQG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N4O/c22-13-14-8-9-18-20(11-14)26-25-21(18)17-7-2-1-6-16(17)19(23)12-15-5-3-4-10-24-15/h1-11,19H,12,23H2/t19-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-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 3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is sourced from PubChem (CID 164915379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).