Chemical ID: 5914577

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)Cc3ccc(cc3)F
Chemical ID:
5914577
Name [?]:
N-benzyl-2-[3-ethoxypropyl-[2-(4-fluorophenyl)acetyl]-amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C27H31FN2O3S/c1-2-33-16-7-15-29(26(31)18-22-11-13-24(28)14-12-22)21-27(32)30(20-25-10-6-17-34-25)19-23-8-4-3-5-9-23/h3-6,8-14,17H,2,7,15-16,18-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,22,5,14,18,21,29,33,30,32,6,4,23,27,12,19,8,28,13,31,20,25,9,34,7,11,26,10,3,24/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCCOCCCNCCONCCCCCCCCCCCCSCOCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;d25;s25;s27;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:12.2151
Area:750.712
Solvation:-6.55271
Coulombic:-46.434
Bond Count [?]
All:36
Single:26
Double:10
Rotors:15
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:482.611
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.93
LogP (Chemaxon):3.81

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Experimental Annotations

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Descriptor Annotations

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