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Chemical ID: 5914219
Chemical ID:
5914219
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-fluoro-N-(2-methylbutyl)benzamide
SMILES [?]:
CCC(C)CN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C26H29FN2O2S/c1-3-20(2)16-29(26(31)22-11-13-23(27)14-12-22)19-25(30)28(18-24-10-7-15-32-24)17-21-8-5-4-6-9-21/h4-15,20H,3,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,15,14,16,21,13,17,20,27,31,28,30,22,5,11,18,7,3,12,26,29,19,8,24,32,10,6,9,25,23/E:(5,6)(8,9)(11,12)(13,14)/rA:32cCCCCCNCCONCCCCCCCCCCCCSCOCCCCCCF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s6;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9874 |
Area: | 651.946 |
Solvation: | -4.3113 |
Coulombic: | -41.148 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 452.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.17 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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