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Chemical ID: 4126189

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=C(C)c4ccc5c(c4)OCO5

Chemical ID:

4126189

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-benzo[1,3]dioxol-5-ylethylideneamino)-5-[(2-methyl-1-piperidyl)methyl]triazole-4-carboxamide

SMILES [?]:

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=C(C)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C21H25N9O4/c1-12-5-3-4-8-29(12)10-15-18(24-28-30(15)20-19(22)26-34-27-20)21(31)25-23-13(2)14-6-7-16-17(9-14)33-11-32-16/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,22,26)(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,25,4,5,3,27,28,6,31,8,33,2,24,26,9,29,30,10,15,14,20,19,23,11,22,16,18,12,7,13,21,34,32,17/rA:34cCCCCCCNCCCNNNCCNONNCONNCCCCCCCCOCO/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;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₉O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	11.9566
Area:	674.499
Solvation:	-4.90587
Coulombic:	-66.9146

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	467.481
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.36
LogP (Chemaxon):	1.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value