ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6000068

C=CCN(CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl)C(=O)c4ccc(cc4)Cl

Chemical ID:

6000068

Name [?]:

N-allyl-4-chloro-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]benzamide

SMILES [?]:

C=CCN(CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C25H24Cl2N4O3/c1-2-13-30(25(33)17-9-11-19(26)12-10-17)16-22(32)31-14-4-3-8-21(31)24-28-23(29-34-24)18-6-5-7-20(27)15-18/h2,5-7,9-12,15,21H,1,3-4,8,13-14,16H2

InChi Info:

AuxInfo=1/0/N:1,2,11,10,21,20,22,12,29,33,30,32,3,9,24,5,28,19,31,23,13,6,16,14,26,34,25,15,17,4,8,7,27,18/E:(9,10)(11,12)/rA:34cCCCNCCONCCCCCCNCNOCCCCCCClCOCCCCCCCl/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;s4;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄Cl₂N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2858
Area:	708.117
Solvation:	-4.41715
Coulombic:	-48.9377

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.389
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.56
LogP (Chemaxon):	4.83

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