3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile

C16H11N5O2 — CID 168926455

IUPAC3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(c1)oc(=O)n2CCc1nc2ccncc2[nH]1
InChIInChI=1S/C16H11N5O2/c17-8-10-1-2-13-14(7-10)23-16(22)21(13)6-4-15-19-11-3-5-18-9-12(11)20-15/h1-3,5,7,9H,4,6H2,(H,19,20)
InChIKeyVWLJNMPLCIEQQW-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.98
Rot. Bonds3

About 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile

3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile (PubChem CID 168926455) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile
PubChem CID168926455
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(c1)oc(=O)n2CCc1nc2ccncc2[nH]1
InChIInChI=1S/C16H11N5O2/c17-8-10-1-2-13-14(7-10)23-16(22)21(13)6-4-15-19-11-3-5-18-9-12(11)20-15/h1-3,5,7,9H,4,6H2,(H,19,20)
InChIKeyVWLJNMPLCIEQQW-UHFFFAOYSA-N
XLogP1.98
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile (CID 168926455) is 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile is N#Cc1ccc2c(c1)oc(=O)n2CCc1nc2ccncc2[nH]1.
What is the InChIKey of 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile?
The InChIKey is VWLJNMPLCIEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-8-10-1-2-13-14(7-10)23-16(22)21(13)6-4-15-19-11-3-5-18-9-12(11)20-15/h1-3,5,7,9H,4,6H2,(H,19,20).
What are the key properties of 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile?
3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 168926455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).