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CAS 1493376-54-7 1-(piperazin-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-ol molecular structure lightbox
CAS RN: 1493376-54-7

1-(piperazin-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1493376-54-7
  • Purity/Analytical Methods: >99.0%
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1493376-54-7 / 1-piperazin-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol

Standard CAS: 1493376-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1493376-54-7
Multi CAS
No
Molecular Formula
C11H18N2OS2
Molecular Weight
258.400000
Exact Mass
258.086056
SMILES
C1CN(CCN1)CC(CSC2=CC=CS2)O
InChI
InChI=1S/C11H18N2OS2/c14-10(8-13-5-3-12-4-6-13)9-16-11-2-1-7-15-11/h1-2,7,10,12,14H,3-6,8-9H2
InChIKey
MVDQSPJGINMMGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
70.36
TPSA
35.5

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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