Chemical ID: 6247036

CC1Cc2c(c(=O)n(c(n2)SCC(=O)N3CCCCC3)c4ccccc4)S1
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

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Descriptor Annotations

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