3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile

C21H16N4O — CID 164915314

IUPAC3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1
InChIInChI=1S/C21H16N4O/c22-13-14-8-9-16(21-17-6-1-2-7-20(17)26-25-21)18(11-14)19(23)12-15-5-3-4-10-24-15/h1-11,19H,12,23H2/t19-/m0/s1
InChIKeyYMUPKYXEEFUPIK-IBGZPJMESA-N
MW340.39 g/mol
LogP4.00
Rot. Bonds4

About 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile

3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile (PubChem CID 164915314) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile
PubChem CID164915314
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1
InChIInChI=1S/C21H16N4O/c22-13-14-8-9-16(21-17-6-1-2-7-20(17)26-25-21)18(11-14)19(23)12-15-5-3-4-10-24-15/h1-11,19H,12,23H2/t19-/m0/s1
InChIKeyYMUPKYXEEFUPIK-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-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile (CID 164915314) is 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile is N#Cc1ccc(-c2noc3ccccc23)c([C@@H](N)Cc2ccccn2)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile?
The InChIKey is YMUPKYXEEFUPIK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N4O/c22-13-14-8-9-16(21-17-6-1-2-7-20(17)26-25-21)18(11-14)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-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile?
3-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile 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-[(1S)-1-amino-2-pyridin-2-ylethyl]-4-(1,2-benzoxazol-3-yl)benzonitrile is sourced from PubChem (CID 164915314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).