CAS RN: 1113044-49-7
FIT-039
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250709 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250325 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260406 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250419 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250707 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1113044-49-7
- Purity/Analytical Methods: >99.0%
1113044-49-7 / N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
FIT-039 | N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide | CID 25186688
Basic Information
CAS
1113044-49-7
Multi CAS
No
Molecular Formula
C17H18FN3S
Molecular Weight
315.400000
Exact Mass
315.120547
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)F)NC(=S)C3=CC=NC=C3
InChI
InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
InChIKey
VRKZHYSJZOUICG-UHFFFAOYSA-N
Synonyms
FIT-039
N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
CID 25186688
CHEMBL5169987
N-[5-fluoro-2-(piperidin-1-yl)phenyl]pyridine-4-carbothioamide
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.02
TPSA
28.16
LogP / Solubility
WLOGP
4
MLOGP
3.53
XLogP3
3.4
Consensus LogP
3.64
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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