3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

C22H18N4O — CID 174200467

IUPAC3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESCc1cccc(CC(N)c2ccccc2-c2noc3cc(C#N)ccc23)n1
InChIInChI=1S/C22H18N4O/c1-14-5-4-6-16(25-14)12-20(24)17-7-2-3-8-18(17)22-19-10-9-15(13-23)11-21(19)27-26-22/h2-11,20H,12,24H2,1H3
InChIKeyRAUBUHXKPWVZHX-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.31
Rot. Bonds4

About 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile

3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (PubChem CID 174200467) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
PubChem CID174200467
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
SMILESCc1cccc(CC(N)c2ccccc2-c2noc3cc(C#N)ccc23)n1
InChIInChI=1S/C22H18N4O/c1-14-5-4-6-16(25-14)12-20(24)17-7-2-3-8-18(17)22-19-10-9-15(13-23)11-21(19)27-26-22/h2-11,20H,12,24H2,1H3
InChIKeyRAUBUHXKPWVZHX-UHFFFAOYSA-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 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The IUPAC name of 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile (CID 174200467) is 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile.
What is the SMILES notation for 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The canonical SMILES for 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is Cc1cccc(CC(N)c2ccccc2-c2noc3cc(C#N)ccc23)n1.
What is the InChIKey of 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
The InChIKey is RAUBUHXKPWVZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-14-5-4-6-16(25-14)12-20(24)17-7-2-3-8-18(17)22-19-10-9-15(13-23)11-21(19)27-26-22/h2-11,20H,12,24H2,1H3.
What are the key properties of 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile?
3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-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 3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile is sourced from PubChem (CID 174200467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).