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Chemical ID: 6026152
Chemical ID:
6026152
Name [?]:
N-[(4-fluorophenyl)methyl]-2-(sec-butyl-(tert-butylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C23H32FN3O2S/c1-6-17(2)27(22(29)25-23(3,4)5)16-21(28)26(15-20-8-7-13-30-20)14-18-9-11-19(24)12-10-18/h7-13,17H,6,14-16H2,1-5H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,4,28,29,30,2,21,20,12,16,13,15,22,10,18,6,3,11,14,19,7,24,27,17,26,9,5,8,25,23/E:(3,4,5)(9,10)(11,12)/rA:30cCCCCNCCONCCCCCCCFCCCCCSCONCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32FN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1482 |
Area: | 643.631 |
Solvation: | -3.94258 |
Coulombic: | -53.0547 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 433.584 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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