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Chemical ID: 6008812
Chemical ID:
6008812
Name [?]:
4-butoxy-N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]-N-ethyl-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CC)CC(=O)Nc2nc(c(s2)C)C
InChi [?]:
InChI=1/C20H27N3O3S/c1-5-7-12-26-17-10-8-16(9-11-17)19(25)23(6-2)13-18(24)22-20-21-14(3)15(4)27-20/h8-11H,5-7,12-13H2,1-4H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,16,27,26,2,15,3,8,10,7,11,4,17,23,24,9,6,18,12,21,22,20,14,19,13,5,25/E:(8,9)(10,11)/rA:27nCCCCOCCCCCCCONCCCCONCNCCSCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s14;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8201 |
Area: | 640.016 |
Solvation: | -5.18028 |
Coulombic: | -49.8034 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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