2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole

C25H26N4O — CID 56666017

IUPAC2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1cccc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)c1
InChIInChI=1S/C25H26N4O/c1-18-6-5-7-20(14-18)25-27-21(17-30-25)16-28-10-12-29(13-11-28)24-15-19(2)26-23-9-4-3-8-22(23)24/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyNKFLAIJYEBLNAC-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.83
Rot. Bonds4

About 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole

2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 56666017) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID56666017
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCc1cccc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)c1
InChIInChI=1S/C25H26N4O/c1-18-6-5-7-20(14-18)25-27-21(17-30-25)16-28-10-12-29(13-11-28)24-15-19(2)26-23-9-4-3-8-22(23)24/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyNKFLAIJYEBLNAC-UHFFFAOYSA-N
XLogP4.83
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole (CID 56666017) is 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole is Cc1cccc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is NKFLAIJYEBLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18-6-5-7-20(14-18)25-27-21(17-30-25)16-28-10-12-29(13-11-28)24-15-19(2)26-23-9-4-3-8-22(23)24/h3-9,14-15,17H,10-13,16H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole?
2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 398.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-[[4-(2-methylquinolin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 56666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).