![CAS 2241514-56-5 Acetamide, N-[4-fluoro-5-[[(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-piperidinyl]methyl]-2-thiazolyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2241514-56-5.gif)
CAS RN: 2241514-56-5
Acetamide, N-[4-fluoro-5-[[(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-piperidinyl]methyl]-2-thiazolyl]-
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- Product code: starshine_CAS2241514-56-5
- Purity/Analytical Methods: >99.0%
2241514-56-5 / N-[4-fluoro-5-[[(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
Basic Information
CAS
2241514-56-5
Multi CAS
No
Molecular Formula
C16H22FN5O3S
Molecular Weight
383.400000
Exact Mass
383.142739
SMILES
C[C@H]1C[C@H](CCN1CC2=C(N=C(S2)NC(=O)C)F)OCC3=NOC(=N3)C
InChI
InChI=1S/C16H22FN5O3S/c1-9-6-12(24-8-14-19-11(3)25-21-14)4-5-22(9)7-13-15(17)20-16(26-13)18-10(2)23/h9,12H,4-8H2,1-3H3,(H,18,20,23)/t9-,12-/m0/s1
InChIKey
FRVXHWNHGWUTQO-CABZTGNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
93.09
TPSA
93.38
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
XLogP3
1.8
Consensus LogP
2.17
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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