Chemical ID: 6023915

CC(C)(C)c1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3
Chemical ID:
6023915
Name [?]:
N-allyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3
InChi [?]:
InChI=1/C28H31FN2O2S/c1-5-16-30(27(33)22-10-12-23(13-11-22)28(2,3)4)20-26(32)31(19-25-7-6-17-34-25)18-21-8-14-24(29)15-9-21/h5-15,17H,1,16,18-20H2,2-4H3
InChi Info:
AuxInfo=1/0/N:16,1,3,4,15,32,31,23,27,7,9,6,10,24,26,14,33,21,29,17,22,8,5,25,30,18,11,2,28,13,20,19,12,34/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCCCCCCCCONCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s13;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s20;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31FN2O2S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:13.5558
Area:719.52
Solvation:-4.43224
Coulombic:-43.0413
Bond Count [?]
All:36
Single:25
Double:11
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:478.622
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.96
LogP (Chemaxon):5.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue