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Chemical ID: 6026016
Chemical ID:
6026016
Name [?]:
2-(butylcarbamoyl-cyclopropyl-amino)-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C3CC3
InChi [?]:
InChI=1/C22H28FN3O2S/c1-2-3-12-24-22(28)26(19-10-11-19)16-21(27)25(15-20-5-4-13-29-20)14-17-6-8-18(23)9-7-17/h4-9,13,19H,2-3,10-12,14-16H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,23,15,19,16,18,28,29,4,25,13,21,9,14,17,27,22,10,6,20,5,12,8,11,7,26/E:(6,7)(8,9)(10,11)/rA:29nCCCCNCONCCONCCCCCCCFCCCCCSCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;s22s25;s8;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6524 |
Area: | 640.487 |
Solvation: | -4.35974 |
Coulombic: | -52.6468 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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