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Chemical ID: 6030515
Chemical ID:
6030515
Name [?]:
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCc4ccccc4C3)C(C)C
InChi [?]:
InChI=1/C27H30N4O3S/c1-18(2)31(26(34)21-10-8-19(3)9-11-21)16-24(32)29-27-28-23(17-35-27)14-25(33)30-13-12-20-6-4-5-7-22(20)15-30/h4-11,17-18H,12-16H2,1-3H3,(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:34,35,1,28,29,27,30,3,7,4,6,25,24,20,32,11,18,33,2,26,5,31,17,12,21,8,15,16,14,23,10,13,22,9,19/E:(1,2)(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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4777 |
Area: | 727.741 |
Solvation: | -5.7158 |
Coulombic: | -58.7655 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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