Chemical ID: 5917020

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3ccc(cc3)F
Chemical ID:
5917020
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)-4-fluoro-benzamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C27H31FN2O3S/c1-3-33-17-7-16-29(27(32)23-11-13-24(28)14-12-23)20-26(31)30(18-22-8-5-4-6-9-22)19-25-15-10-21(2)34-25/h4-6,8-15H,3,7,16-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,16,15,17,5,14,18,22,29,33,30,32,21,6,4,12,19,8,23,13,28,31,20,9,26,34,7,11,10,27,3,24/E:(5,6)(8,9)(11,12)(13,14)/rA:34nCCOCCCNCCONCCCCCCCCCCCCSCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s23;s7;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31FN2O3S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.6875
Area:712.708
Solvation:-6.13024
Coulombic:-47.4997
Bond Count [?]
All:36
Single:26
Double:10
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:482.611
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.97
LogP (Chemaxon):3.69

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