ChemDB: Chemical Search
Download
Chemical ID: 6247036
Chemical ID:
6247036
Name [?]:
8-methyl-4-phenyl-3-(1-piperidylcarbonylmethylsulfanyl)-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-5-one
SMILES [?]:
CC1Cc2c(c(=O)n(c(n2)SCC(=O)N3CCCCC3)c4ccccc4)S1
InChi [?]:
InChI=1/C20H23N3O2S2/c1-14-12-16-18(27-14)19(25)23(15-8-4-2-5-9-15)20(21-16)26-13-17(24)22-10-6-3-7-11-22/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,18,23,25,17,19,22,26,16,20,3,12,2,21,4,13,5,6,9,10,15,8,14,7,11,27/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCCCCCCONCNSCCONCCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s8;s21;d22;s23;d24;d21s25;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5818 |
Area: | 601.45 |
Solvation: | -3.45446 |
Coulombic: | -39.641 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.47 |
LogP (Chemaxon): | 2.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|