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CAS 1353966-79-6 “4-(4-Cyano-pyridin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester” molecular structure lightbox
CAS RN: 1353966-79-6

“4-(4-Cyano-pyridin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester”

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Batchno.20251028 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353966-79-6
  • Purity/Analytical Methods: >99.0%
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1353966-79-6 / tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate

Standard CAS: 1353966-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353966-79-6
Multi CAS
No
Molecular Formula
C16H21N3O2S
Molecular Weight
319.400000
Exact Mass
319.135448
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=CC(=C2)C#N
InChI
InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)22-14-10-12(11-17)4-7-18-14/h4,7,10,13H,5-6,8-9H2,1-3H3
InChIKey
LRVBXAOOMPLXTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
85.64
TPSA
66.22

LogP / Solubility

WLOGP
3.44
MLOGP
3.05
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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