Chemical ID: 5988925

c1ccc(cc1)CNC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
Chemical ID:
5988925
Name [?]:
N-benzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-piperidine-1-carboxamide
SMILES [?]:
c1ccc(cc1)CNC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H21BrN4O2/c22-18-10-8-16(9-11-18)19-24-20(28-25-19)17-7-4-12-26(14-17)21(27)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,14,23,27,24,26,12,7,16,4,22,15,25,19,17,9,28,8,18,20,11,10,21/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCNCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21BrN4O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:13.3204
Area:633.81
Solvation:-2.52481
Coulombic:-44.9979
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:441.321
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.38
LogP (Chemaxon):4.43

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Descriptor Annotations

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