![CAS 2097117-06-9 5-Thiazolecarboxamide, N-[(2S)-2-(4-chlorophenyl)-2-(4-morpholinyl)ethyl]-2-(2-pyrimidinyl)-4-(trifluoromethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097117-06-9.png)
CAS RN: 2097117-06-9
5-Thiazolecarboxamide, N-[(2S)-2-(4-chlorophenyl)-2-(4-morpholinyl)ethyl]-2-(2-pyrimidinyl)-4-(trifluoromethyl)-
- Product code: SSC-099500
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2097117-06-9 / N-[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-pyrimidin-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
Basic Information
CAS
2097117-06-9
Multi CAS
No
Molecular Formula
C21H19ClF3N5O2S
Molecular Weight
497.900000
Exact Mass
497.090008
SMILES
C1COCCN1[C@H](CNC(=O)C2=C(N=C(S2)C3=NC=CC=N3)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClF3N5O2S/c22-14-4-2-13(3-5-14)15(30-8-10-32-11-9-30)12-28-19(31)16-17(21(23,24)25)29-20(33-16)18-26-6-1-7-27-18/h1-7,15H,8-12H2,(H,28,31)/t15-/m1/s1
InChIKey
FGPQIEDRTXLBES-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.06
TPSA
80.24
LogP / Solubility
WLOGP
4.08
MLOGP
3.62
XLogP3
3.3
Consensus LogP
3.67
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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