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Chemical ID: 6023903
Chemical ID:
6023903
Name [?]:
N-allyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(CC=C)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3
InChi [?]:
InChI=1/C25H25FN2O2S/c1-3-14-27(25(30)23-9-5-4-7-19(23)2)18-24(29)28(17-22-8-6-15-31-22)16-20-10-12-21(26)13-11-20/h3-13,15H,1,14,16-18H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,4,5,29,3,28,6,20,24,21,23,11,30,18,26,14,2,19,22,27,7,15,8,25,10,17,16,9,31/E:(10,11)(12,13)/rA:31nCCCCCCCCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25FN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9199 |
Area: | 652.714 |
Solvation: | -4.39791 |
Coulombic: | -42.3865 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.543 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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