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Chemical ID: 6033544
Chemical ID:
6033544
Name [?]:
N-cyclopropyl-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C5CC5
InChi [?]:
InChI=1/C27H28N4O3S/c1-18-6-8-20(9-7-18)26(34)31(23-10-11-23)16-24(32)29-27-28-22(17-35-27)14-25(33)30-13-12-19-4-2-3-5-21(19)15-30/h2-9,17,23H,10-16H2,1H3,(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,28,29,27,30,3,7,4,6,34,35,25,24,20,32,11,18,2,26,5,31,17,33,12,21,8,15,16,14,23,10,13,22,9,19/E:(6,7)(8,9)(10,11)/rA:35nCCCCCCCCONCCONCNCCSCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s23s31;s10;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3727 |
Area: | 725.902 |
Solvation: | -5.77485 |
Coulombic: | -58.1381 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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