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Chemical ID: 5917201
Chemical ID:
5917201
Name [?]:
N-benzyl-2-(butyl-(ethylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)NCC
InChi [?]:
InChI=1/C21H29N3O2S/c1-3-5-13-23(21(26)22-4-2)17-20(25)24(16-19-12-9-14-27-19)15-18-10-7-6-8-11-18/h6-12,14H,3-5,13,15-17H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,2,26,3,14,13,15,20,12,16,19,4,21,10,17,6,11,18,7,23,25,5,9,8,24,22/E:(7,8)(10,11)/rA:27nCCCCNCCONCCCCCCCCCCCCSCONCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4237 |
Area: | 636.455 |
Solvation: | -3.48768 |
Coulombic: | -49.799 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 387.54 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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