![CAS 883944-52-3 5-Isoxazolecarboxamide, N-[[4-(4-methyl-1-piperazinyl)phenyl]methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/883944-52-3.gif)
CAS RN: 883944-52-3
5-Isoxazolecarboxamide, N-[[4-(4-methyl-1-piperazinyl)phenyl]methyl]-
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS883944-52-3
- Purity/Analytical Methods: >99.0%
883944-52-3 / N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide
Basic Information
CAS
883944-52-3
Multi CAS
Yes
Molecular Formula
C16H20N4O2
Molecular Weight
300.360000
Exact Mass
300.158626
InChI
InChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)14-4-2-13(3-5-14)12-17-16(21)15-6-7-18-22-15/h2-7H,8-12H2,1H3,(H,17,21)
InChIKey
OMRXBNSVRJWWAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.83
TPSA
61.61
LogP / Solubility
WLOGP
1.36
MLOGP
1.21
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 883976-12-3 N-(2-Aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-2-thiophenecarboxamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/883976-12-3.gif)
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