CAS RN: 1449686-84-3
Piperidine, 3-(di-2-thienylmethylene)-1-methyl-, hydrochloride (1:1)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251022 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1449686-84-3
- Purity/Analytical Methods: >99.0%
1449686-84-3 / 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;hydrochloride
Basic Information
CAS
1449686-84-3
Multi CAS
No
Molecular Formula
C15H18ClNS2
Molecular Weight
311.900000
Exact Mass
311.056920
SMILES
CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1.Cl
InChI
InChI=1S/C15H17NS2.ClH/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1H
InChIKey
MICLPSFJJVIDJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.64
TPSA
3.24
LogP / Solubility
WLOGP
4.76
MLOGP
4.2
XLogP3
4.76
Consensus LogP
4.57
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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