![CAS 1120341-58-3 tert-butyl 4-((6-(2-nitrophenyl)iMidazo[2,1-b]thiazol-3-yl)Methyl)piperazine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72602229.gif)
CAS RN: 1120341-58-3
tert-butyl 4-((6-(2-nitrophenyl)iMidazo[2,1-b]thiazol-3-yl)Methyl)piperazine-1-carboxylate
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1120341-58-3
- Purity/Analytical Methods: >99.0%
1120341-58-3 / tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
AKOS015957762 | tert-Butyl 4-((6-(2-nitrophenyl)imidazo[2,1-b]thiazol-3-yl)methyl)piperazine-1-carboxylate | tert-Butyl 4-((6-(2-nitrophenyl)imidazo[21-b]thiazol-3-yl)methyl)piperazine-1-carboxylate
Basic Information
CAS
1120341-58-3
Multi CAS
No
Molecular Formula
C21H25N5O4S
Molecular Weight
443.500000
Exact Mass
443.162725
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H25N5O4S/c1-21(2,3)30-20(27)24-10-8-23(9-11-24)12-15-14-31-19-22-17(13-25(15)19)16-6-4-5-7-18(16)26(28)29/h4-7,13-14H,8-12H2,1-3H3
InChIKey
OQUGCBNQUWSWMQ-UHFFFAOYSA-N
Synonyms
AKOS015957762
tert-Butyl 4-((6-(2-nitrophenyl)imidazo[2,1-b]thiazol-3-yl)methyl)piperazine-1-carboxylate
tert-Butyl 4-((6-(2-nitrophenyl)imidazo[21-b]thiazol-3-yl)methyl)piperazine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
118.24
TPSA
93.22
LogP / Solubility
WLOGP
4.02
MLOGP
3.57
XLogP3
3.9
Consensus LogP
3.83
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.36
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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