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Chemical ID: 5921339
Chemical ID:
5921339
Name [?]:
2-(ethylcarbamoyl-isobutyl-amino)-N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C
InChi [?]:
InChI=1/C22H30FN3O2S/c1-5-24-22(28)26(12-16(2)3)15-21(27)25(14-20-11-6-17(4)29-20)13-18-7-9-19(23)10-8-18/h6-11,16H,5,12-15H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,9,10,29,2,26,17,21,18,20,25,7,15,23,11,8,27,16,19,24,12,4,22,3,14,6,13,5,28/E:(2,3)(7,8)(9,10)/rA:29nCCNCONCCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;d24;s25;d26;s24s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9259 |
Area: | 653.092 |
Solvation: | -4.40143 |
Coulombic: | -52.5476 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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