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CAS 886497-58-1 2-CYCLOPENTYLAMINO-4-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 886497-58-1

2-CYCLOPENTYLAMINO-4-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-199992
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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: 1g
  • Available purity: 0
  • 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 886497-58-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 0 0 Out of Stock Shenzhen Inquiry

886497-58-1 / ethyl 2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Standard CAS: 886497-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886497-58-1
Multi CAS
No
Molecular Formula
C12F3H15N2O2S
Molecular Weight
308.320000
Exact Mass
308.080633
InChI
InChI=1S/C12H15F3N2O2S/c1-2-19-10(18)8-9(12(13,14)15)17-11(20-8)16-7-5-3-4-6-7/h7H,2-6H2,1H3,(H,16,17)
InChIKey
JNWUSHMGBDNDDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.95
TPSA
51.22

LogP / Solubility

WLOGP
3.69
MLOGP
3.26
XLogP3
4
Consensus LogP
3.65
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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