![CAS 913822-46-5 4-ThiazolecarboxaMide, N-(6-benzoyl-1H-benziMidazol-2-yl)-2-(1-thieno[3,2-d]pyriMidin-4-yl-4-piperidinyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/913822-46-5.gif)
CAS RN: 913822-46-5
4-ThiazolecarboxaMide, N-(6-benzoyl-1H-benziMidazol-2-yl)-2-(1-thieno[3,2-d]pyriMidin-4-yl-4-piperidinyl)-
- Product code: SSC-204372
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
913822-46-5 / N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
Basic Information
CAS
913822-46-5
Multi CAS
Yes
Molecular Formula
C29H23N7O2S2
Molecular Weight
565.700000
Exact Mass
565.135465
InChI
InChI=1S/C29H23N7O2S2/c37-24(17-4-2-1-3-5-17)19-6-7-20-22(14-19)34-29(33-20)35-27(38)23-15-40-28(32-23)18-8-11-36(12-9-18)26-25-21(10-13-39-25)30-16-31-26/h1-7,10,13-16,18H,8-9,11-12H2,(H2,33,34,35,38)
InChIKey
QNZVBFMXWNWVKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
29
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
157.64
TPSA
116.76
LogP / Solubility
WLOGP
5.89
MLOGP
5.23
XLogP3
5.5
Consensus LogP
5.54
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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