Chemical ID: 3914619

COc1ccc(cc1)C(C(=O)NC2CCCCC2)N(Cc3ccc(cc3)F)C(=O)c4cccs4
Chemical ID:
3914619
Name [?]:
N-[cyclohexylcarbamoyl-(4-methoxyphenyl)-methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILES [?]:
COc1ccc(cc1)C(C(=O)NC2CCCCC2)N(Cc3ccc(cc3)F)C(=O)c4cccs4
InChi [?]:
InChI=1/C27H29FN2O3S/c1-33-23-15-11-20(12-16-23)25(26(31)29-22-6-3-2-4-7-22)30(27(32)24-8-5-17-34-24)18-19-9-13-21(28)14-10-19/h5,8-17,22,25H,2-4,6-7,18H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,32,14,18,31,22,26,5,7,23,25,4,8,33,20,21,6,24,13,3,30,9,10,28,27,12,19,11,29,2,34/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:34cCOCCCCCCCCONCCCCCCNCCCCCCCFCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s9;s19;s20;s21;d22;s23;d24;d21s25;s24;s19;d28;s28;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29FN2O3S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.979
Area:663.014
Solvation:-4.59631
Coulombic:-54.6502
Bond Count [?]
All:37
Single:27
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:480.595
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.96
LogP (Chemaxon):4.75

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