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Chemical ID: 6026044
Chemical ID:
6026044
Name [?]:
2-[cyclopropyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COc1ccccc1NC(=O)N(CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3)C4CC4
InChi [?]:
InChI=1/C25H26FN3O3S/c1-32-23-7-3-2-6-22(23)27-25(31)29(20-12-13-20)17-24(30)28(16-21-5-4-14-33-21)15-18-8-10-19(26)11-9-18/h2-11,14,20H,12-13,15-17H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,6,5,28,27,7,4,19,23,20,22,32,33,29,17,25,13,18,21,31,26,8,3,14,10,24,9,16,12,15,11,2,30/E:(8,9)(10,11)(12,13)/rA:33nCOCCCCCCNCONCCONCCCCCCCFCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;d26;s27;d28;s26s29;s12;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26FN3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3537 |
Area: | 676.344 |
Solvation: | -5.55486 |
Coulombic: | -60.0281 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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