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Chemical ID: 5918618
Chemical ID:
5918618
Name [?]:
N-benzyl-2-(ethylcarbamoyl-isobutyl-amino)-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC(C)C)CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-23-22(27)25(13-17(2)3)16-21(26)24(14-19-9-7-6-8-10-19)15-20-12-11-18(4)28-20/h6-12,17H,5,13-16H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,9,10,28,2,19,18,20,17,21,25,24,7,15,22,11,8,26,16,23,12,4,3,14,6,13,5,27/E:(2,3)(7,8)(9,10)/rA:28nCCNCONCCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1349 |
Area: | 644.22 |
Solvation: | -3.97058 |
Coulombic: | -49.0484 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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