N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide

C24H15ClN4O2 — CID 70933676

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ncc(-c2cccnc2)o1
InChIInChI=1S/C24H15ClN4O2/c25-20-8-7-17(12-19(20)22-18-6-2-1-4-15(18)9-11-27-22)29-23(30)24-28-14-21(31-24)16-5-3-10-26-13-16/h1-14H,(H,29,30)
InChIKeyKEEPLSPLCRCRER-UHFFFAOYSA-N
MW426.86 g/mol
LogP5.86
Rot. Bonds4

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide (PubChem CID 70933676) has the molecular formula C24H15ClN4O2 and a molecular weight of 426.86 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide
PubChem CID70933676
Molecular FormulaC24H15ClN4O2
Molecular Weight426.86 g/mol
Exact Mass426.09
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ncc(-c2cccnc2)o1
InChIInChI=1S/C24H15ClN4O2/c25-20-8-7-17(12-19(20)22-18-6-2-1-4-15(18)9-11-27-22)29-23(30)24-28-14-21(31-24)16-5-3-10-26-13-16/h1-14H,(H,29,30)
InChIKeyKEEPLSPLCRCRER-UHFFFAOYSA-N
XLogP5.86
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide (CID 70933676) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ncc(-c2cccnc2)o1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide?
The InChIKey is KEEPLSPLCRCRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O2/c25-20-8-7-17(12-19(20)22-18-6-2-1-4-15(18)9-11-27-22)29-23(30)24-28-14-21(31-24)16-5-3-10-26-13-16/h1-14H,(H,29,30).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 70933676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).