Chemical ID: 6024365

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)C=Cc3ccccc3
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

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Experimental Annotations

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Descriptor Annotations

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