CAS RN: 1008119-83-2
3,4-diMethoxy-N-(4-(3-nitrophenyl)-5-(piperidin-1-ylMethyl)thiazol-2-yl)benzenesulfonaMide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1008119-83-2
- Purity/Analytical Methods: >99.0%
1008119-83-2 / 3,4-dimethoxy-N-[4-(3-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide
2-(3,4-dimethoxybenzenesulfonylamino)-4-(3-nitrophenyl)-5-(piperidin-1-yl)methylthiazole | JM6 compound | RefChem:909191
Basic Information
CAS
1008119-83-2
Multi CAS
Yes
Molecular Formula
C23H26N4O6S2
Molecular Weight
518.600000
Exact Mass
518.129377
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=C(S2)CN3CCCCC3)C4=CC(=CC=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
InChIKey
AOZLMMDVJOGGEQ-UHFFFAOYSA-N
Synonyms
2-(3,4-dimethoxybenzenesulfonylamino)-4-(3-nitrophenyl)-5-(piperidin-1-yl)methylthiazole
JM6 compound
RefChem:909191
3,4-diMethoxy-N-(4-(3-nitrophenyl)-5-(piperidin-1-ylmethyl)thiazol-2-yl)benzenesulfonaMide
JM 6
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
133.69
TPSA
123.9
LogP / Solubility
WLOGP
4.52
MLOGP
4.02
XLogP3
4
Consensus LogP
4.18
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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