![CAS 2193462-87-0 1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxo-, (3aR,4R,6aS)-rel- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2193462-87-0.png)
CAS RN: 2193462-87-0
1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxo-, (3aR,4R,6aS)-rel-
Product Availability
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5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250521 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20251003 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250507 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250125 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20250226 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2193462-87-0
- Purity/Analytical Methods: >99.0%
2193462-87-0 / 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pentanamide
Basic Information
CAS
2193462-87-0
Multi CAS
No
Molecular Formula
C21H28N4O3S
Molecular Weight
416.500000
Exact Mass
416.188212
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCCC[C@@H]3[C@H]4[C@@H](CS3)NC(=O)N4
InChI
InChI=1S/C21H28N4O3S/c1-28-14-6-7-16-15(10-14)13(11-23-16)8-9-22-19(26)5-3-2-4-18-20-17(12-29-18)24-21(27)25-20/h6-7,10-11,17-18,20,23H,2-5,8-9,12H2,1H3,(H,22,26)(H2,24,25,27)/t17-,18-,20-/m1/s1
InChIKey
CRHIAKHTGHVRKZ-QWFCFKBJSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
115.52
TPSA
95.25
LogP / Solubility
WLOGP
2.56
MLOGP
2.28
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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