![CAS 1714123-51-9 1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-2-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-, (3aS,4S,6aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1714123-51-9.gif)
CAS RN: 1714123-51-9
1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-2-oxo-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]-, (3aS,4S,6aR)-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1714123-51-9
- Purity/Analytical Methods: >99.0%
1714123-51-9 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
Basic Information
CAS
1714123-51-9
Multi CAS
No
Molecular Formula
C19H23N7O2S
Molecular Weight
413.500000
Exact Mass
413.163394
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC3=CC=C(C=C3)C4=NN=CN=N4)NC(=O)N2
InChI
InChI=1S/C19H23N7O2S/c27-16(4-2-1-3-15-17-14(10-29-15)23-19(28)24-17)20-9-12-5-7-13(8-6-12)18-25-21-11-22-26-18/h5-8,11,14-15,17H,1-4,9-10H2,(H,20,27)(H2,23,24,28)/t14-,15-,17-/m0/s1
InChIKey
GBJXXSUDJUYIIH-ZOBUZTSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
108.86
TPSA
121.79
LogP / Solubility
WLOGP
1.28
MLOGP
1.15
XLogP3
-0.1
Consensus LogP
0.78
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.34
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
4.5
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