![CAS 2227450-68-0 5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)pentanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB14034352.gif)
CAS RN: 2227450-68-0
5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)pentanamide
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-107531
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 |
2227450-68-0 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
Basic Information
CAS
2227450-68-0
Multi CAS
No
Molecular Formula
C17H27N3O4S
Molecular Weight
369.500000
Exact Mass
369.172228
SMILES
C#CCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C17H27N3O4S/c1-2-8-23-10-11-24-9-7-18-15(21)6-4-3-5-14-16-13(12-25-14)19-17(22)20-16/h1,13-14,16H,3-12H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
InChIKey
RHSLFWQVOZSLGY-DZKIICNBSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.76
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
97.44
TPSA
88.69
LogP / Solubility
WLOGP
0.49
MLOGP
0.46
XLogP3
-0.1
Consensus LogP
0.28
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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