![CAS 288259-39-2 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(5-aMinopentyl)hexahydro-2-oxo-, (3aS,4S,6aR)-, Mono(trifluoroacetate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/288259-39-2.png)
CAS RN: 288259-39-2
1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(5-aMinopentyl)hexahydro-2-oxo-, (3aS,4S,6aR)-, Mono(trifluoroacetate)
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS288259-39-2
- Purity/Analytical Methods: >99.0%
288259-39-2 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5-aminopentyl)pentanamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
288259-39-2
Multi CAS
Yes
Molecular Formula
C17H29F3N4O4S
Molecular Weight
442.500000
Exact Mass
442.186161
InChI
InChI=1S/C15H28N4O2S.C2HF3O2/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14;3-2(4,5)1(6)7/h11-12,14H,1-10,16H2,(H,17,20)(H2,18,19,21);(H,6,7)/t11-,12-,14-;/m0./s1
InChIKey
QWKKJNXOPDNIEU-RGESYUBESA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.82
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
5
Molar refractivity
103.56
TPSA
133.55
LogP / Solubility
WLOGP
1.59
MLOGP
1.43
XLogP3
1.59
Consensus LogP
1.54
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 288314-12-5 (3R,4R)-1-BOC-3,4-BIS[(METHYLSULFONYL) OXY]PYRROLIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/288314-12-5.png)
