N-[2-(2-morpholinoethylamino)-2-oxo-ethyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005210
- Name
- N-[2-(2-morpholinoethylamino)-2-oxo-ethyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide
- Molecular Formula
- C20H24N4O3S
- Molecular Weight
- 400.1569116 g/mol
- Structure
-
- IUPAC Name
- N-[2-(2-morpholinoethylamino)-2-oxo-ethyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide
- InChI
- InChI=1S/C20H24N4O3S/c1-2-19(26)24(14-18(25)21-8-9-23-10-12-27-13-11-23)20-22-17(15-28-20)16-6-4-3-5-7-16/h2-7,15H,1,8-14H2,(H,21,25)
- InChI Key
- YVTSIDYTFLVMGU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N(CC(=O)NCCN1CCOCC1)c1nc(-c2ccccc2)cs1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
400.1569116 g/mol
Computed by RDKit
- logP
-
2.235
Computed by ALOGPS
- logS
-
-3.392
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
74.77 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.