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Chemical ID: 6027218
Chemical ID:
6027218
Name [?]:
N-benzyl-N-[(3-methyl-2-thienyl)methyl]-2-(sec-butyl-(tert-butylcarbamoyl)amino)-acetamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C24H35N3O2S/c1-7-19(3)27(23(29)25-24(4,5)6)17-22(28)26(15-20-11-9-8-10-12-20)16-21-18(2)13-14-30-21/h8-14,19H,7,15-17H2,1-6H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,23,4,28,29,30,2,14,13,15,12,16,20,21,10,17,6,19,3,11,18,7,24,27,26,9,5,8,25,22/E:(4,5,6)(9,10)(11,12)/rA:30cCCCCNCCONCCCCCCCCCCCCSCCONCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s19;s5;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H35N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9633 |
Area: | 646.549 |
Solvation: | -3.20045 |
Coulombic: | -49.7709 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 429.62 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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