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Chemical ID: 6026898
Chemical ID:
6026898
Name [?]:
2-(ethylcarbamoyl-propyl-amino)-N-[(4-fluorophenyl)methyl]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)NCC
InChi [?]:
InChI=1/C21H28FN3O2S/c1-4-11-24(21(27)23-5-2)15-20(26)25(14-19-16(3)10-12-28-19)13-17-6-8-18(22)9-7-17/h6-10,12H,4-5,11,13-15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,23,2,27,11,15,12,14,20,3,21,9,17,5,19,10,13,18,6,24,16,26,4,8,7,25,22/E:(6,7)(8,9)/rA:28nCCCNCCONCCCCCCCFCCCCCSCCONCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s19;s4;d24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28FN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4394 |
Area: | 626.136 |
Solvation: | -4.21404 |
Coulombic: | -52.4456 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 405.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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