CAS RN: 1148156-63-1

[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl](propyl)(4,5,6,7-tetrahydrobenzothiazol-6-yl)amine

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  • Product code: starshine_CAS1148156-63-1
  • Purity/Analytical Methods: >99.0%
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1148156-63-1 / N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine

ST-836 | N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine | [2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl](propyl)(4,5,6,7-tetrahydrobenzothiazol-6-yl)amine

Standard CAS: 1148156-63-1 Multi CAS: Yes

Basic Information

CAS
1148156-63-1
Multi CAS
Yes
Molecular Formula
C23H34N4OS
Molecular Weight
414.600000
Exact Mass
414.245333
SMILES
CCCN(CCN1CCN(CC1)C2=CC=CC=C2OC)C3CCC4=C(C3)SC=N4
InChI
InChI=1S/C23H34N4OS/c1-3-10-26(19-8-9-20-23(17-19)29-18-24-20)14-11-25-12-15-27(16-13-25)21-6-4-5-7-22(21)28-2/h4-7,18-19H,3,8-17H2,1-2H3
InChIKey
RSWFSOOHVWOZQI-UHFFFAOYSA-N
Synonyms
ST-836 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine [2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl](propyl)(4,5,6,7-tetrahydrobenzothiazol-6-yl)amine N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine CS-0662

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
121.44
TPSA
31.84

LogP / Solubility

WLOGP
3.54
MLOGP
3.14
XLogP3
4.3
Consensus LogP
3.66
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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