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Chemical ID: 6024365
Chemical ID:
6024365
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-3-phenyl-prop-2-enamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C28H31FN2O2S/c1-21(2)17-30(27(32)14-11-23-7-5-4-6-8-23)20-28(33)31(19-26-22(3)15-16-34-26)18-24-9-12-25(29)13-10-24/h4-16,21H,17-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,32,31,33,30,34,11,15,28,12,14,27,3,4,21,9,7,19,22,2,29,10,13,6,25,17,16,20,8,26,18,5/E:(1,2)(5,6)(7,8)(9,10)(12,13)/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;w27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31FN2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4481 |
Area: | 695.312 |
Solvation: | -4.93475 |
Coulombic: | -40.5704 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.622 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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