![CAS 104076-38-2 N-[3-[3-(1-PIPERIDINYLMETHYL)PHENOXY]PROPYL]-2-BENZOTHIAZOLAMINE DIMALEATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104076-38-2.gif)
CAS RN: 104076-38-2
N-[3-[3-(1-PIPERIDINYLMETHYL)PHENOXY]PROPYL]-2-BENZOTHIAZOLAMINE DIMALEATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS104076-38-2
- Purity/Analytical Methods: >99.0%
104076-38-2 / N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
Zolantidine | Skf 95282 | SKF-95282
Basic Information
CAS
104076-38-2
Multi CAS
Yes
Molecular Formula
C22H27N3OS
Molecular Weight
381.500000
Exact Mass
381.187484
SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)
InChIKey
KUBONGDXTUOOLM-UHFFFAOYSA-N
Synonyms
Zolantidine
Skf 95282
SKF-95282
SK&F-95282
2-(3-(3-(Piperidinomethyl)phenoxy)propylamino)benzothiazole
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.79
TPSA
37.39
LogP / Solubility
WLOGP
5.16
MLOGP
4.57
XLogP3
5.4
Consensus LogP
5.04
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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