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Chemical ID: 6795037
Chemical ID:
6795037
Name [?]:
4-[(4-phenylpiperazin-1-yl)carbonylmethyl]-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCN(CC4)c5ccccc5
InChi [?]:
InChI=1/C25H24N4O2S/c1-18-7-9-19(10-8-18)21-16-32-24-23(21)25(31)29(17-26-24)15-22(30)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h2-10,16-17H,11-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,28,32,3,7,4,6,23,25,22,26,18,9,16,2,5,27,8,19,12,11,13,17,24,21,15,20,14,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCCCCCCCSCCCONCNCCONCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O2S |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9073 |
Area: | 655.69 |
Solvation: | -4.48498 |
Coulombic: | -45.6115 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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