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Chemical ID: 4126136
Chemical ID:
4126136
Name [?]:
N-[(4-acetamidophenyl)methyleneamino]-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5
InChi [?]:
InChI=1/C24H24N10O3/c1-15(35)27-18-10-8-16(9-11-18)13-26-29-24(36)21-20(34(32-28-21)23-22(25)30-37-31-23)14-33-12-4-6-17-5-2-3-7-19(17)33/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H2,25,30)(H,27,35)(H,29,36)
InChi Info:
AuxInfo=1/1/N:1,36,35,30,37,31,34,7,9,6,10,29,11,27,2,8,32,5,33,17,16,22,21,14,26,12,4,20,13,23,25,19,28,18,3,15,24/E:(8,9)(10,11)/rA:37cCCONCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;d16;s17;s18;s16d19;s18;s21;d22;s23;d21s24;s22;s17;s27;s28;s29;s30;s31;s28s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N10O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6409 |
Area: | 719.814 |
Solvation: | -5.35446 |
Coulombic: | -71.5781 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 500.513 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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