CAS RN: 1178020-04-6
2-Chloro-1-(4-(thiophene-3-carbonyl)piperazin-1-yl)ethanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250912 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC926336
1178020-04-6 / 2-chloro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
2-Chloro-1-(4-(thiophene-3-carbonyl)piperazin-1-yl)ethanone | 2-chloro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone | 2-Chloro-1-[4-(thiophene-3-carbonyl)-piperazin-1-yl]-ethanone
Basic Information
CAS
1178020-04-6
Multi CAS
No
Molecular Formula
C11H13ClN2O2S
Molecular Weight
272.750000
Exact Mass
272.038627
SMILES
C1CN(CCN1C(=O)CCl)C(=O)C2=CSC=C2
InChI
InChI=1S/C11H13ClN2O2S/c12-7-10(15)13-2-4-14(5-3-13)11(16)9-1-6-17-8-9/h1,6,8H,2-5,7H2
InChIKey
LVXNFGOPSRRQDO-UHFFFAOYSA-N
Synonyms
2-Chloro-1-(4-(thiophene-3-carbonyl)piperazin-1-yl)ethanone
2-chloro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
2-Chloro-1-[4-(thiophene-3-carbonyl)-piperazin-1-yl]-ethanone
2-chloro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethan-1-one
MFCD12840190
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.52
TPSA
40.62
LogP / Solubility
WLOGP
1.27
MLOGP
1.13
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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