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CAS 2760268-03-7 tert-butyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methyl-piperidine-1-carboxylate molecular structure lightbox
CAS RN: 2760268-03-7

tert-butyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methyl-piperidine-1-carboxylate

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Batchno.20260207 100mg / 250mg Out of stock 8-10 business days Inquiry
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2760268-03-7 / tert-butyl (2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate

TERT-BUTYL (2R,5S)-2-(1,3-BENZOTHIAZOL-5-YL)-5-METHYL-PIPERIDINE-1-CARBOXYLATE | SCHEMBL24364165 | SCHEMBL29477500

Standard CAS: 2760268-03-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2760268-03-7
Multi CAS
No
Molecular Formula
C18H24N2O2S
Molecular Weight
332.500000
Exact Mass
332.155849
SMILES
CC1CCC(N(C1)C(=O)OC(C)(C)C)C2=CC3=C(C=C2)SC=N3
InChI
InChI=1S/C18H24N2O2S/c1-12-5-7-15(20(10-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)19-11-23-16/h6,8-9,11-12,15H,5,7,10H2,1-4H3/t12-,15+/m0/s1
InChIKey
SWCQHUFSTAGNIW-SWLSCSKDSA-N
Synonyms
TERT-BUTYL (2R,5S)-2-(1,3-BENZOTHIAZOL-5-YL)-5-METHYL-PIPERIDINE-1-CARBOXYLATE SCHEMBL24364165 SCHEMBL29477500 G82080 tert-Butyl (2R,5S)-2-(benzo[d]thiazol-5-yl)-5-methylpiperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
93.7
TPSA
42.43

LogP / Solubility

WLOGP
5
MLOGP
4.42
XLogP3
4.4
Consensus LogP
4.61
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

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)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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