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CAS RN: 1002355-67-0
1-Boc-4-(Benzo[d]isothiazol-3-yl-methyl-amino)-piperidine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1002355-67-0
- Purity/Analytical Methods: >99.0%
1002355-67-0 / tert-butyl 4-(1,2-benzothiazol-3-ylmethylamino)piperidine-1-carboxylate
tert-butyl 4-(benzo[d]isothiazol-3-yl(methyl)amino)piperidine-1-carboxylate | DTXSID60669733 | 1-BOC-4-(BENZO[D]ISOTHIAZOL-3-YL-METHYL-AMINO)-PIPERIDINE
Basic Information
CAS
1002355-67-0
Multi CAS
Yes
Molecular Formula
C18H25N3O2S
Molecular Weight
347.500000
Exact Mass
347.166748
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NCC2=NSC3=CC=CC=C32
InChI
InChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)19-12-15-14-6-4-5-7-16(14)24-20-15/h4-7,13,19H,8-12H2,1-3H3
InChIKey
KNWGSWWNEKHUBE-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(benzo[d]isothiazol-3-yl(methyl)amino)piperidine-1-carboxylate
DTXSID60669733
1-BOC-4-(BENZO[D]ISOTHIAZOL-3-YL-METHYL-AMINO)-PIPERIDINE
AKOS032947682
4-(Benzo[d]isothiazol-3-yl-methyl-amino)-piperidine-1-carboxylic acid tert-butyl ester
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.29
TPSA
54.46
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.2
Consensus LogP
3.45
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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