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Chemical ID: 5337148
Chemical ID:
5337148
Name [?]:
N-(4-benzyl-7-thia-4,9-diazabicyclo[4.3.0]nona-8,10-dien-8-yl)-2-cyano-3-(p-tolyl)prop-2-enamide
SMILES [?]:
Cc1ccc(cc1)C=C(C#N)C(=O)Nc2nc3c(s2)CN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C24H22N4OS/c1-17-7-9-18(10-8-17)13-20(14-25)23(29)27-24-26-21-11-12-28(16-22(21)30-24)15-19-5-3-2-4-6-19/h2-10,13H,11-12,15-16H2,1H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,3,7,4,6,23,22,8,10,24,20,2,5,25,9,17,18,12,15,11,16,14,21,13,19/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCCCCCCNCONCNCCSCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;t10;s9;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s21;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9492 |
Area: | 658.172 |
Solvation: | -3.50506 |
Coulombic: | -36.9421 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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