Chemical ID: 3897857

Cc1c(sc2c1c(nc(n2)C)N3CCN(CC3)C(=O)c4ccc(cc4)F)C
Chemical ID:
3897857
Name [?]:
(4-fluorophenyl)-[4-(3,7,8-trimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)piperazin-1-yl]-methanone
SMILES [?]:
Cc1c(sc2c1c(nc(n2)C)N3CCN(CC3)C(=O)c4ccc(cc4)F)C
InChi [?]:
InChI=1/C20H21FN4OS/c1-12-13(2)27-19-17(12)18(22-14(3)23-19)24-8-10-25(11-9-24)20(26)15-4-6-16(21)7-5-15/h4-7H,8-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,11,21,25,22,24,13,17,14,16,2,3,9,20,23,6,7,5,18,26,8,10,12,15,19,4/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCSCCCNCNCNCCNCCCOCCCCCCFC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s7;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.991
Area:570.023
Solvation:-3.25957
Coulombic:-39.1148
Bond Count [?]
All:30
Single:22
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:384.471
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.15
LogP (Chemaxon):4.71

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Experimental Annotations

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Descriptor Annotations

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