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Chemical ID: 6024337
Chemical ID:
6024337
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(Cc2ccc(cc2)F)Cc3c(ccs3)C
InChi [?]:
InChI=1/C27H31FN2O2S/c1-19(2)15-30(27(32)23-9-5-20(3)6-10-23)18-26(31)29(17-25-21(4)13-14-33-25)16-22-7-11-24(28)12-8-22/h5-14,19H,15-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:13,14,1,33,3,7,21,25,4,6,22,24,30,31,11,19,27,15,12,2,29,20,5,23,28,16,8,26,18,10,17,9,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCCONCCCCCCONCCCCCCCFCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s10;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;d28;s29;d30;s28s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8016 |
Area: | 643.726 |
Solvation: | -4.29155 |
Coulombic: | -40.9704 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.62 |
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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