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Chemical ID: 6024973
Chemical ID:
6024973
Name [?]:
4-ethyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4c(ccs4)C
InChi [?]:
InChI=1/C29H33FN2O3S/c1-3-22-6-10-24(11-7-22)29(34)32(18-26-5-4-15-35-26)20-28(33)31(19-27-21(2)14-16-36-27)17-23-8-12-25(30)13-9-23/h6-14,16,26H,3-5,15,17-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,15,14,4,8,24,28,5,7,25,27,33,16,34,22,12,30,18,32,3,23,6,26,13,31,19,9,29,21,11,20,10,17,35/E:(6,7)(8,9)(10,11)(12,13)/rA:36cCCCCCCCCCONCCCCCOCCONCCCCCCCFCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s13s16;s11;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s21;s30;d31;s32;d33;s31s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33FN2O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3443 |
Area: | 694.05 |
Solvation: | -5.00699 |
Coulombic: | -49.0325 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.648 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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