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CAS 104617-51-8 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole molecular structure lightbox
CAS RN: 104617-51-8

6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole

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3 package records2 with current stock3 grade groups
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Batchno.20251028 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS104617-51-8
  • Purity/Analytical Methods: >99.0%
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104617-51-8 / N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide

RefChem:1090953 | N-(2-Amino-4,5,6,7-tetrahydro-6-benzothiazolyl)acetamide | N-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)acetamide

Standard CAS: 104617-51-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104617-51-8
Multi CAS
Yes
Molecular Formula
C9H13N3OS
Molecular Weight
211.290000
Exact Mass
211.077933
SMILES
CC(=O)NC1CCC2=C(C1)SC(=N2)N
InChI
InChI=1S/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)
InChIKey
QXKCTWPNUINDQK-UHFFFAOYSA-N
Synonyms
RefChem:1090953 N-(2-Amino-4,5,6,7-tetrahydro-6-benzothiazolyl)acetamide N-(2-Amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)acetamide N-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.16
TPSA
68.01

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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