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Chemical ID: 6027103
Chemical ID:
6027103
Name [?]:
N-benzyl-2-(butylcarbamoyl-isopropyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(C)C
InChi [?]:
InChI=1/C23H33N3O2S/c1-5-6-13-24-23(28)26(18(2)3)17-22(27)25(15-20-10-8-7-9-11-20)16-21-19(4)12-14-29-21/h7-12,14,18H,5-6,13,15-17H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,29,26,2,3,17,16,18,15,19,23,4,24,13,20,9,27,22,14,21,10,6,5,12,8,11,7,25/E:(2,3)(8,9)(10,11)/rA:29nCCCCNCONCCONCCCCCCCCCCCCSCCCC/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;s22;s8;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3675 |
Area: | 631.038 |
Solvation: | -3.4085 |
Coulombic: | -49.5847 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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