8-(2-chloroacetyl)-4-(2-furylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Inhibitor information
- CovInDB Inhibitor
- CI007414
- Name
- 8-(2-chloroacetyl)-4-(2-furylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
- Molecular Formula
- C14H17ClN2O3S
- Molecular Weight
- 328.0648411 g/mol
- Structure
-
- IUPAC Name
- 8-(2-chloroacetyl)-4-(2-furylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
- InChI
- InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
- InChI Key
- JVOXTZLPLJUOKX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccco1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
328.0648411 g/mol
Computed by RDKit
- logP
-
1.16
Computed by ALOGPS
- logS
-
-3.01
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
53.76 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.