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Chemical ID: 3897858
Chemical ID:
3897858
Name [?]:
(3,4,5-trimethoxyphenyl)-[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)c4cc(c(c(c4)OC)OC)OC)C
InChi [?]:
InChI=1/C23H28N4O4S/c1-13-14(2)32-22-19(13)21(24-15(3)25-22)26-7-9-27(10-8-26)23(28)16-11-17(29-4)20(31-6)18(12-16)30-5/h11-12H,7-10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,32,11,27,31,29,13,17,14,16,25,21,2,3,9,20,24,22,6,23,7,5,18,8,10,12,15,19,26,30,28,4/E:(4,5)(7,8)(9,10)(11,12)(17,18)(29,30)/rA:32nCCCSCCCNCNCNCCNCCCOCCCCCCOCOCOCC/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;s26;s23;s28;s22;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85346 |
Area: | 665.705 |
Solvation: | -6.78916 |
Coulombic: | -55.418 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.33 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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