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Chemical ID: 6024334
Chemical ID:
6024334
Name [?]:
N-[(4-fluorophenyl)methyl]-2-[isobutyl-(2-phenylacetyl)-amino]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)Cc3ccccc3
InChi [?]:
InChI=1/C27H31FN2O2S/c1-20(2)16-29(26(31)15-22-7-5-4-6-8-22)19-27(32)30(18-25-21(3)13-14-33-25)17-23-9-11-24(28)12-10-23/h4-14,20H,15-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,31,30,32,29,33,11,15,12,14,3,4,27,21,9,7,19,22,2,28,10,13,6,25,17,16,20,8,26,18,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCSCCNCCCCCCCFCOCNCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4258 |
Area: | 697.786 |
Solvation: | -5.01888 |
Coulombic: | -39.3338 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.56 |
LogP (Chemaxon): | 5.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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