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Chemical ID: 6033549
Chemical ID:
6033549
Name [?]:
N-[[4-(benzo[1,3]dioxol-5-ylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5
InChi [?]:
InChI=1/C26H26N4O5S/c1-16-2-5-18(6-3-16)25(33)30(20-7-8-20)13-24(32)29-26-28-19(14-36-26)11-23(31)27-12-17-4-9-21-22(10-17)35-15-34-21/h2-6,9-10,14,20H,7-8,11-13,15H2,1H3,(H,27,31)(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,7,26,4,6,35,36,27,30,20,24,11,18,32,2,25,5,17,34,28,29,21,12,8,15,23,16,14,10,22,13,9,33,31,19/E:(2,3)(5,6)(7,8)/rA:36nCCCCCCCCONCCONCNCCSCCONCCCCCCCOCOCCC/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;d26;s27;d28;d25s29;s29;s31;s28s32;s10;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7609 |
Area: | 757.892 |
Solvation: | -7.18639 |
Coulombic: | -78.251 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 506.575 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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