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Chemical ID: 6033453
Chemical ID:
6033453
Name [?]:
N-[[4-(benzo[1,3]dioxol-5-ylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5
InChi [?]:
InChI=1/C26H26N4O6S/c1-34-20-7-3-17(4-8-20)25(33)30(19-5-6-19)13-24(32)29-26-28-18(14-37-26)11-23(31)27-12-16-2-9-21-22(10-16)36-15-35-21/h2-4,7-10,14,19H,5-6,11-13,15H2,1H3,(H,27,31)(H,28,29,32)
InChi Info:
AuxInfo=1/1/N:1,27,5,7,36,37,4,8,28,31,21,25,12,19,33,26,6,18,35,3,29,30,22,13,9,16,24,17,15,11,23,14,10,2,34,32,20/E:(3,4)(5,6)(7,8)/rA:37nCOCCCCCCCONCCONCNCCSCCONCCCCCCCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;s11;s35;s35s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O6S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.883 |
Area: | 772.851 |
Solvation: | -8.43829 |
Coulombic: | -84.5366 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 522.574 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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