![CAS 20886-96-8 2-(1-piperidinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20886-96-8.gif)
CAS RN: 20886-96-8
2-(1-piperidinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20886-96-8
- Purity/Analytical Methods: >99.0%
20886-96-8 / 2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
20886-96-8
Multi CAS
No
Molecular Formula
C16H21N3OS
Molecular Weight
303.400000
Exact Mass
303.140533
SMILES
C1CCN(CC1)CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2
InChI
InChI=1S/C16H21N3OS/c20-15-14-11-6-2-3-7-12(11)21-16(14)18-13(17-15)10-19-8-4-1-5-9-19/h1-10H2,(H,17,18,20)
InChIKey
IWVIFYLUTNWQIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.01
TPSA
48.99
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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