![CAS 1420816-42-7 tert-Butyl 2-(((1,1-dioxidobenzo[d]isothiazol-3-yl)aMino)Methyl)piperidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1420816-42-7.gif)
CAS RN: 1420816-42-7
tert-Butyl 2-(((1,1-dioxidobenzo[d]isothiazol-3-yl)aMino)Methyl)piperidine-1-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1420816-42-7
- Purity/Analytical Methods: >99.0%
1420816-42-7 / tert-butyl 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]piperidine-1-carboxylate
Basic Information
CAS
1420816-42-7
Multi CAS
No
Molecular Formula
C18H25N3O4S
Molecular Weight
379.500000
Exact Mass
379.156577
SMILES
CC(C)(C)OC(=O)N1CCCCC1CN=C2C3=CC=CC=C3S(=O)(=O)N2
InChI
InChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)21-11-7-6-8-13(21)12-19-16-14-9-4-5-10-15(14)26(23,24)20-16/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,19,20)
InChIKey
QTRWPWQVSSODMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.75
TPSA
88.07
LogP / Solubility
WLOGP
2.51
MLOGP
2.23
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25
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
3
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