ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5989070

CCOc1ccccc1NC(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)C

Chemical ID:

5989070

Name [?]:

N-(2-ethoxyphenyl)-4-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-piperidine-1-carboxamide

SMILES [?]:

CCOc1ccccc1NC(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)C

InChi [?]:

InChI=1/C23H26N4O3/c1-3-29-20-10-5-4-9-19(20)24-23(28)27-13-11-17(12-14-27)22-25-21(26-30-22)18-8-6-7-16(2)15-18/h4-10,15,17H,3,11-14H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,2,7,6,26,27,25,8,5,15,17,14,18,29,28,16,24,9,4,21,19,11,10,20,22,13,12,3,23/E:(11,12)(13,14)/rA:30nCCOCCCCCCNCONCCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8597
Area:	655.88
Solvation:	-3.53732
Coulombic:	-51.3407

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.478
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.22
LogP (Chemaxon):	4.44

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