CAS RN: 196797-05-4
1-(5-METHYL-3-((2-PHENYLETHYL)AMINO)-2,4-THIAZOLYL)ETHAN-1-ONE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS196797-05-4
- Purity/Analytical Methods: >99.0%
196797-05-4 / 1-[4-methyl-2-(2-phenylethylamino)-1,3-thiazol-5-yl]ethanone
Basic Information
CAS
196797-05-4
Multi CAS
No
Molecular Formula
C14H16N2OS
Molecular Weight
260.360000
Exact Mass
260.098334
SMILES
CC1=C(SC(=N1)NCCC2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C14H16N2OS/c1-10-13(11(2)17)18-14(16-10)15-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,16)
InChIKey
DDGAJTSTLITUJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.49
TPSA
41.99
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.6
Consensus LogP
3.28
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
4-THIOCARBAMOYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 196811-66-2
- Product Code: SSC-092881
-
-
