ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5989543

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)NCc4ccccc4

Chemical ID:

5989543

Name [?]:

2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-bis[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-piperidyl]-piperidine-1-carboxamide

SMILES [?]:

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)NCc4ccccc4

InChi [?]:

InChI=1/C22H24N4O3/c1-28-18-11-7-10-17(14-18)20-24-21(29-25-20)19-12-5-6-13-26(19)22(27)23-15-16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,16,17,5,25,29,6,4,15,18,8,23,24,7,3,14,9,11,20,22,10,13,19,21,2,12/E:(3,4)(8,9)/rA:29cCOCCCCCCCNCONCCCCCNCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2496
Area:	621.816
Solvation:	-4.29575
Coulombic:	-51.5283

Bond Count [?]

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

Chemical Properties

Molecular Weight:	392.451
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.93
LogP (Chemaxon):	3.65

Name Annotations

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

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