CAS RN: 1016543-77-3
Intermediate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251224 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1016543-77-3
- Purity/Analytical Methods: >99.0%
1016543-77-3 / [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
S516 | CID 46929538 | (4-(2-aminothiazol-4-yl)-2-(1h-1,2,4-triazol-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone
Basic Information
CAS
1016543-77-3
Multi CAS
No
Molecular Formula
C21H19N5O4S
Molecular Weight
437.500000
Exact Mass
437.115775
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4
InChI
InChI=1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25)
InChIKey
OJZSPKKXYGZDRQ-UHFFFAOYSA-N
Synonyms
S516
CID 46929538
(4-(2-aminothiazol-4-yl)-2-(1h-1,2,4-triazol-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone
[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
4RQB78ZFF4
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
1
Molar refractivity
116.41
TPSA
114.38
LogP / Solubility
WLOGP
3.23
MLOGP
2.87
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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