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Chemical ID: 5995001

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)C(c4ccccc4)Cl

Chemical ID:

5995001

Name [?]:

2-chloro-1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-phenyl-ethanone

SMILES [?]:

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)C(c4ccccc4)Cl

InChi [?]:

InChI=1/C22H22ClN3O3/c1-28-17-11-7-10-16(14-17)20-24-21(29-25-20)18-12-5-6-13-26(18)22(27)19(23)15-8-3-2-4-9-15/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,25,27,16,17,5,24,28,6,4,15,18,8,23,7,3,14,22,9,11,20,29,10,13,19,21,2,12/E:(3,4)(8,9)/rA:29cCOCCCCCCCNCONCCCCCNCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	10.7578
Area:	615.995
Solvation:	-4.64212
Coulombic:	-38.2119

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.881
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.31
LogP (Chemaxon):	4.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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