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Chemical ID: 6026907
Chemical ID:
6026907
Name [?]:
2-(benzylcarbamoyl-propyl-amino)-N-[(4-fluorophenyl)methyl]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C26H30FN3O2S/c1-3-14-29(26(32)28-16-21-7-5-4-6-8-21)19-25(31)30(18-24-20(2)13-15-33-24)17-22-9-11-23(27)12-10-22/h4-13,15H,3,14,16-19H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,23,2,31,30,32,29,33,11,15,12,14,20,3,21,27,9,17,5,19,28,10,13,18,6,24,16,26,4,8,7,25,22/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCNCCONCCCCCCCFCCCCCSCCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s19;s4;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30FN3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3157 |
Area: | 711.135 |
Solvation: | -4.46262 |
Coulombic: | -54.2795 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 4.77 |
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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