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CAS 216393-53-2 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-[(iodoacetyl)aMino]ethyl]-2-oxo-, (3aS,4S,6aR)- molecular structure lightbox
CAS RN: 216393-53-2

1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-N-[2-[(iodoacetyl)aMino]ethyl]-2-oxo-, (3aS,4S,6aR)-

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251031 100mg In stock Shanghai Inquiry
Batchno.20250404 1g In stock Shanghai Inquiry
Batchno.20250630 250mg In stock Shanghai Inquiry
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Batchno.20260220 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216393-53-2
  • Purity/Analytical Methods: >99.0%
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216393-53-2 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[(2-iodoacetyl)amino]ethyl]pentanamide

Standard CAS: 216393-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216393-53-2
Multi CAS
No
Molecular Formula
C14H23IN4O3S
Molecular Weight
454.330000
Exact Mass
454.053560
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCNC(=O)CI)NC(=O)N2
InChI
InChI=1S/C14H23IN4O3S/c15-7-12(21)17-6-5-16-11(20)4-2-1-3-10-13-9(8-23-10)18-14(22)19-13/h9-10,13H,1-8H2,(H,16,20)(H,17,21)(H2,18,19,22)/t9-,10-,13-/m0/s1
InChIKey
NDKQUODALAUTFL-KWBADKCTSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
98.86
TPSA
99.33

LogP / Solubility

WLOGP
0.38
MLOGP
0.36
XLogP3
0.1
Consensus LogP
0.28
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.22

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

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