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Chemical ID: 4126235

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4cc(c(c(c4)OC)OC)OC

Chemical ID:

4126235

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methyl-1-piperidyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyleneamino]triazole-4-carboxamide

SMILES [?]:

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4cc(c(c(c4)OC)OC)OC

InChi [?]:

InChI=1/C22H29N9O5/c1-13-7-5-6-8-30(13)12-15-18(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-11-14-9-16(33-2)19(35-4)17(10-14)34-3/h9-11,13H,5-8,12H2,1-4H3,(H2,23,27)(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,32,36,34,4,5,3,6,30,26,24,8,2,25,9,29,27,10,28,15,14,20,19,23,11,22,16,18,12,7,13,21,31,35,33,17/E:(2,3)(9,10)(16,17)(33,34)/rA:36cCCCCCCNCCCNNNCCNONNCONNCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d14s17;s15;s10;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉N₉O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	9.34795
Area:	690.182
Solvation:	-7.90659
Coulombic:	-71.3503

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	499.523
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	2.8
LogP (Chemaxon):	1.43

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

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Chemical Mix	Source	External ID	Descriptor	Value