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Chemical ID: 5988220

Cc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)Br

Chemical ID:

5988220

Name [?]:

(4-bromophenyl)-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)Br

InChi [?]:

InChI=1/C21H20BrN3O2/c1-14-2-4-15(5-3-14)19-23-20(27-24-19)16-10-12-25(13-11-16)21(26)17-6-8-18(22)9-7-17/h2-9,16H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,22,26,23,25,14,18,15,17,2,5,13,21,24,8,10,19,27,9,12,16,20,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCCNCONCCCNCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4642
Area:	601.61
Solvation:	-2.57606
Coulombic:	-31.2619

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.307
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.19
LogP (Chemaxon):	4.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value