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CAS 401566-80-1 (2S,4S)-4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 401566-80-1

(2S,4S)-4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester

  • Product code: SSC-148166
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 401566-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

401566-80-1 / tert-butyl 4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

Standard CAS: 401566-80-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
401566-80-1
Multi CAS
Yes
Molecular Formula
C27H38N6O3S
Molecular Weight
526.700000
Exact Mass
526.272610
InChI
InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1
InChIKey
PMBLBXYTGVIKEP-GOTSBHOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
146.26
TPSA
74.15

LogP / Solubility

WLOGP
3.21
MLOGP
2.87
XLogP3
3.7
Consensus LogP
3.26
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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