![CAS 752253-39-7 4-(2-chloro-4-Methoxy-5-Methyl-phenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-Methyl-phenyl)ethyl]-5-Methyl-N-prop-2-ynyl-1,3-thiazol-2-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/752253-39-7.gif)
CAS RN: 752253-39-7
4-(2-chloro-4-Methoxy-5-Methyl-phenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-Methyl-phenyl)ethyl]-5-Methyl-N-prop-2-ynyl-1,3-thiazol-2-aMine
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock1 grade group
- Product code: starshine_CAS752253-39-7
- Purity/Analytical Methods: >99.0%
752253-39-7 / 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
Basic Information
CAS
752253-39-7
Multi CAS
Yes
Molecular Formula
C27H28CLFN2OS
Molecular Weight
483.000000
Exact Mass
482.159491
InChI
InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
InChIKey
IEAKXXNRGSLYTQ-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
135.98
TPSA
25.36
LogP / Solubility
WLOGP
7.52
MLOGP
6.65
XLogP3
8
Consensus LogP
7.39
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
-
methyl 3-Amino-3-[4-(phenylmethoxy)phenyl]propionate
- CAS RN: 752966-27-1
- Product Code: SSC-184757
-
-
(R)-2,4-BIS-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID
- CAS RN: 752986-92-8
- Product Code: SSC-184759
-
-
![CAS 752966-27-1 methyl 3-Amino-3-[4-(phenylmethoxy)phenyl]propionate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/752966-27-1.gif)
