Chemical ID: 5988924

Cc1ccc(cc1)NC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
Chemical ID:
5988924
Name [?]:
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(p-tolyl)piperidine-1-carboxamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H21BrN4O2/c1-14-4-10-18(11-5-14)23-21(27)26-12-2-3-16(13-26)20-24-19(25-28-20)15-6-8-17(22)9-7-15/h4-11,16H,2-3,12-13H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,13,14,3,7,23,27,24,26,4,6,12,16,2,22,15,25,5,19,17,9,28,8,18,20,11,10,21/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCCCCCCCNCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;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:13.125
Area:624.889
Solvation:-2.49723
Coulombic:-43.7446
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:441.321
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.68
LogP (Chemaxon):5.28

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Descriptor Annotations

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