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Chemical ID: 6026274
Chemical ID:
6026274
Name [?]:
2-(allyl-(tert-butylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)(C)NC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2
InChi [?]:
InChI=1/C22H28FN3O2S/c1-5-12-25(21(28)24-22(2,3)4)16-20(27)26(15-19-7-6-13-29-19)14-17-8-10-18(23)11-9-17/h5-11,13H,1,12,14-16H2,2-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:11,1,3,4,10,27,26,18,22,19,21,9,28,16,24,12,17,20,25,13,6,2,23,5,8,15,14,7,29/E:(2,3,4)(8,9)(10,11)/rA:29nCCCCNCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s2;s2;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: | 11.7059 |
Area: | 641.258 |
Solvation: | -4.32553 |
Coulombic: | -53.8558 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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