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CAS 111822-45-8 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(2-aMinoethyl)hexahydro-2-oxo-, Monohydrochloride, (3aS,4S,6aR)- molecular structure lightbox
CAS RN: 111822-45-8

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

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250808 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250811 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251107 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
  • Product code: SSC-012328
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111822-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

111822-45-8 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-aminoethyl)pentanamide;hydrochloride

N-(2-Aminoethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide hydrochloride | 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(2-aMinoethyl)hexahydro-2-oxo-, Monohydrochloride, (3aS,4S,6aR)- | n-(2-aminoethyl)biotinamide hydrochloride

Standard CAS: 111822-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111822-45-8
Multi CAS
Yes
Molecular Formula
C12H23ClN4O2S
Molecular Weight
322.860000
Exact Mass
322.123025
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCN)NC(=O)N2.Cl
InChI
InChI=1S/C12H22N4O2S.ClH/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11;/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18);1H/t8-,9-,11-;/m0./s1
InChIKey
UWYKXZBFDOWDHO-GRIHUTHFSA-N
Synonyms
N-(2-Aminoethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide hydrochloride 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(2-aMinoethyl)hexahydro-2-oxo-, Monohydrochloride, (3aS,4S,6aR)- n-(2-aminoethyl)biotinamide hydrochloride MFCD29916930 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-aminoethyl)pentanamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
83.27
TPSA
96.25

LogP / Solubility

WLOGP
0.21
MLOGP
0.2
XLogP3
0.21
Consensus LogP
0.21
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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