CAS RN: 216868-57-4
(S)-N-((3-(3-fluoro-4-Morpholinophenyl)-2-oxooxazolidin-5-yl)Methyl)ethanethioaMide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINS927060
216868-57-4 / N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
Basic Information
CAS
216868-57-4
Multi CAS
No
Molecular Formula
C16H20FN3O3S
Molecular Weight
353.400000
Exact Mass
353.120941
SMILES
CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
InChI
InChI=1S/C16H20FN3O3S/c1-11(24)18-9-13-10-20(16(21)23-13)12-2-3-15(14(17)8-12)19-4-6-22-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,24)/t13-/m0/s1
InChIKey
ARKKSPJWSZIEQK-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.32
TPSA
54.04
LogP / Solubility
WLOGP
1.92
MLOGP
1.71
XLogP3
1.3
Consensus LogP
1.64
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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