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Chemical ID: 7288219
Chemical ID:
7288219
Name [?]:
2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(4-morpholinophenyl)-acetamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)N4CCOCC4)c5ccccc5
InChi [?]:
InChI=1/C25H24N4O3S/c1-17-22(18-5-3-2-4-6-18)23-24(33-17)26-16-29(25(23)31)15-21(30)27-19-7-9-20(10-8-19)28-11-13-32-14-12-28/h2-10,16H,11-15H2,1H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,29,33,17,21,18,20,23,27,24,26,12,8,2,28,16,19,13,3,4,5,10,7,15,22,9,14,11,25,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCCSNCNCOCCONCCCCCCNCCOCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s22s26;s3;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O3S |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2175 |
Area: | 674.519 |
Solvation: | -5.6455 |
Coulombic: | -57.0113 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.45 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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