Benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI001051
- Name
- Benzyl N-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
- Molecular Formula
- C16H19N3O2S
- Molecular Weight
- 317.4 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(3R,6R,8aS)-3-cyano-3,5,6,7,8,8a-hexahydro-2H-thiazolo[3,2-a]pyridin-6-yl]carbamate
- InChI
- InChI=1S/C16H19N3O2S/c17-8-14-11-22-15-7-6-13(9-19(14)15)18-16(20)21-10-12-4-2-1-3-5-12/h1-5,13-15H,6-7,9-11H2,(H,18,20)/t13-,14-,15+/m1/s1
- InChI Key
- BMTCKTDVNVYEEG-KFWWJZLASA-N
- Canonical SMILES
- N#C[C@@H]1CS[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)CN21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
317.4 g/mol
Computed by RDKit
- logP
-
1.59
Computed by ALOGPS
- logS
-
-2.83
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
65.36 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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