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Chemical ID: 5921408
Chemical ID:
5921408
Name [?]:
2-(allyl-(ethylcarbamoyl)amino)-N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC=C)CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C
InChi [?]:
InChI=1/C21H26FN3O2S/c1-4-12-24(21(27)23-5-2)15-20(26)25(14-19-11-6-16(3)28-19)13-17-7-9-18(22)10-8-17/h4,6-11H,1,5,12-15H2,2-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:9,1,28,8,2,25,16,20,17,19,24,7,14,22,10,26,15,18,23,11,4,21,3,6,13,12,5,27/E:(7,8)(9,10)/rA:28nCCNCONCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;s23s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26FN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4923 |
Area: | 637.692 |
Solvation: | -4.44997 |
Coulombic: | -53.4635 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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