[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid

C22H16N4O3 — CID 174204337

IUPAC[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
SMILESN#Cc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H16N4O3/c23-13-15-7-5-6-14(24-15)12-19(25-22(27)28)16-8-1-2-9-17(16)21-18-10-3-4-11-20(18)29-26-21/h1-11,19,25H,12H2,(H,27,28)
InChIKeyNBWWDXOFPIHRHK-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.31
Rot. Bonds5

About [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid

[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid (PubChem CID 174204337) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
PubChem CID174204337
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid
SMILESN#Cc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H16N4O3/c23-13-15-7-5-6-14(24-15)12-19(25-22(27)28)16-8-1-2-9-17(16)21-18-10-3-4-11-20(18)29-26-21/h1-11,19,25H,12H2,(H,27,28)
InChIKeyNBWWDXOFPIHRHK-UHFFFAOYSA-N
XLogP4.31
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid?
The IUPAC name of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid (CID 174204337) is [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid?
The canonical SMILES for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid is N#Cc1cccc(CC(NC(=O)O)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid?
The InChIKey is NBWWDXOFPIHRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c23-13-15-7-5-6-14(24-15)12-19(25-22(27)28)16-8-1-2-9-17(16)21-18-10-3-4-11-20(18)29-26-21/h1-11,19,25H,12H2,(H,27,28).
What are the key properties of [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid?
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid has a molecular weight of 384.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-cyano-2-pyridinyl)ethyl]carbamic acid is sourced from PubChem (CID 174204337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).