Chemical ID: 3897860

Cc1c(sc2c1c(nc(n2)C)N3CCN(CC3)C(=O)c4cccc(c4)Cl)C
Chemical ID:
3897860
Name [?]:
(3-chlorophenyl)-[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)c4cccc(c4)Cl)C
InChi [?]:
InChI=1/C20H21ClN4OS/c1-12-13(2)27-19-17(12)18(22-14(3)23-19)24-7-9-25(10-8-24)20(26)15-5-4-6-16(21)11-15/h4-6,11H,7-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,11,22,21,23,13,17,14,16,25,2,3,9,20,24,6,7,5,18,26,8,10,12,15,19,4/E:(7,8)(9,10)/rA:27nCCCSCCCNCNCNCCNCCCOCCCCCCClC/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;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21ClN4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.6196
Area:598.848
Solvation:-2.35157
Coulombic:-36.3698
Bond Count [?]
All:30
Single:22
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:400.926
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.61
LogP (Chemaxon):5.09

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Descriptor Annotations

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