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CAS 439578-98-0 1-(4-(5-(2-aMinothiazol-5-ylthio)-2-Methoxy-4-Methylbenzoyl)piperazin-1-yl)ethanone molecular structure lightbox
CAS RN: 439578-98-0

1-(4-(5-(2-aMinothiazol-5-ylthio)-2-Methoxy-4-Methylbenzoyl)piperazin-1-yl)ethanone

  • Product code: SSC-152012
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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: 0.25g
  • Available purity: ≥95%
  • 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 439578-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

439578-98-0 / 1-[4-[5-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone

Standard CAS: 439578-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
439578-98-0
Multi CAS
No
Molecular Formula
C18H22N4O3S2
Molecular Weight
406.500000
Exact Mass
406.113333
InChI
InChI=1S/C18H22N4O3S2/c1-11-8-14(25-3)13(9-15(11)26-16-10-20-18(19)27-16)17(24)22-6-4-21(5-7-22)12(2)23/h8-10H,4-7H2,1-3H3,(H2,19,20)
InChIKey
FARNTXCAKWOTQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
106.54
TPSA
88.76

LogP / Solubility

WLOGP
2.5
MLOGP
2.22
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

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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