![CAS 2006277-44-5 3-[4-(Methylsulfonyl)phenyl]-5-(4-piperidyl)-1,2,4-oxadiazole Hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-44-5.png)
CAS RN: 2006277-44-5
3-[4-(Methylsulfonyl)phenyl]-5-(4-piperidyl)-1,2,4-oxadiazole Hydrochloride
- Product code: SSC-094494
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2006277-44-5 / 3-(4-methylsulfonylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride
Basic Information
CAS
2006277-44-5
Multi CAS
No
Molecular Formula
C14H18ClN3O3S
Molecular Weight
343.800000
Exact Mass
343.075740
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=N2)C3CCNCC3.Cl
InChI
InChI=1S/C14H17N3O3S.ClH/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11;/h2-5,11,15H,6-9H2,1H3;1H
InChIKey
ZLFGDJVLNIIMFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.94
TPSA
85.09
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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