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Chemical ID: 5918001
Chemical ID:
5918001
Name [?]:
N-benzyl-2-(butylcarbamoyl-sec-butyl-amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(C)CC
InChi [?]:
InChI=1/C23H33N3O2S/c1-4-6-14-24-23(28)26(19(3)5-2)18-22(27)25(17-21-13-10-15-29-21)16-20-11-8-7-9-12-20/h7-13,15,19H,4-6,14,16-18H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,27,2,28,3,17,16,18,23,15,19,22,4,24,13,20,9,26,14,21,10,6,5,12,8,11,7,25/E:(8,9)(11,12)/rA:29cCCCCNCONCCONCCCCCCCCCCCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;s21s24;s8;s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0175 |
Area: | 660.002 |
Solvation: | -3.48255 |
Coulombic: | -50.1934 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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