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Chemical ID: 5908373
Chemical ID:
5908373
Name [?]:
N-isobutyl-4-pentyl-N-[(4-phenylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C27H33N3O2S/c1-4-5-7-10-21-13-15-23(16-14-21)26(32)30(17-20(2)3)18-25(31)29-27-28-24(19-33-27)22-11-8-6-9-12-22/h6,8-9,11-16,19-20H,4-5,7,10,17-18H2,1-3H3,(H,28,29,31)
InChi Info:
AuxInfo=1/1/N:1,17,18,2,3,31,4,30,32,5,29,33,7,11,8,10,15,19,26,16,6,28,9,25,20,12,23,24,22,14,21,13,27/E:(2,3)(8,9)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCCCCCONCCCCCCONCNCCSCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s16;s14;s19;d20;s20;s22;d23;s24;d25;s23s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8807 |
Area: | 749.6 |
Solvation: | -3.85926 |
Coulombic: | -47.1327 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 463.636 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.83 |
LogP (Chemaxon): | 6.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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