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Chemical ID: 6026269
Chemical ID:
6026269
Name [?]:
2-(allyl-(butylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
InChi [?]:
InChI=1/C22H28FN3O2S/c1-3-5-12-24-22(28)25(13-4-2)17-21(27)26(16-20-7-6-14-29-20)15-18-8-10-19(23)11-9-18/h4,6-11,14H,2-3,5,12-13,15-17H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,11,2,10,3,27,26,18,22,19,21,4,9,28,16,24,12,17,20,25,13,6,23,5,8,15,14,7,29/E:(8,9)(10,11)/rA:29nCCCCNCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s8;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.169 |
Area: | 664.393 |
Solvation: | -4.44086 |
Coulombic: | -54.3158 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 417.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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