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Chemical ID: 5925294
Chemical ID:
5925294
Name [?]:
1-(4-benzyl-1-piperidyl)-2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C30H32N4O2S/c1-22-8-10-25(11-9-22)29-31-32-30(34(29)26-12-14-27(36-2)15-13-26)37-21-28(35)33-18-16-24(17-19-33)20-23-6-4-3-5-7-23/h3-15,24H,16-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,35,34,36,33,37,3,7,4,6,14,18,15,17,27,29,26,30,31,22,2,32,28,5,13,16,23,8,11,9,10,25,12,24,19,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:37nCCCCCCCCNNCNCCCCCCOCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s23;s25;s26;s27;s28;s25s29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N4O2S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0289 |
Area: | 777.061 |
Solvation: | -4.39765 |
Coulombic: | -38.8241 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 512.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.84 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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