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Chemical ID: 4126216

CCOc1ccccc1C(=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4C)C

Chemical ID:

4126216

Name [?]:

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

SMILES [?]:

CCOc1ccccc1C(=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCCC4C)C

InChi [?]:

InChI=1/C22H29N9O3/c1-4-33-18-11-6-5-10-16(18)15(3)24-26-22(32)19-17(13-30-12-8-7-9-14(30)2)31(29-25-19)21-20(23)27-34-28-21/h5-6,10-11,14H,4,7-9,12-13H2,1-3H3,(H2,23,27)(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,33,34,2,7,6,30,29,31,8,5,28,26,32,10,9,16,4,15,21,20,13,25,11,19,12,22,24,18,27,17,14,3,23/rA:34cCCOCCCCCCCNNCOCCNNNCCNONNCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;d15;s16;s17;s15d18;s17;s20;d21;s22;d20s23;s21;s16;s26;s27;s28;s29;s30;s27s31;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉N₉O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	12.7516
Area:	689.808
Solvation:	-4.49356
Coulombic:	-59.1188

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.525
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.94
LogP (Chemaxon):	1.91

Name Annotations

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

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