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Chemical ID: 5303438

c1ccc(cc1)CC2CCN(CC2)Cc3c(nnn3c4c(non4)N)C(=O)NN=CC5CCCCC5

Chemical ID:

5303438

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CC2CCN(CC2)Cc3c(nnn3c4c(non4)N)C(=O)NN=CC5CCCCC5

InChi [?]:

InChI=1/C25H33N9O2/c26-23-24(31-36-30-23)34-21(17-33-13-11-19(12-14-33)15-18-7-3-1-4-8-18)22(28-32-34)25(35)29-27-16-20-9-5-2-6-10-20/h1,3-4,7-8,16,19-20H,2,5-6,9-15,17H2,(H2,26,30)(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,34,2,6,33,35,3,5,32,36,9,13,10,12,7,30,14,4,8,31,15,16,21,20,26,25,29,17,28,22,24,18,11,19,27,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:36nCCCCCCCCCCNCCCCCNNNCCNONNCONNCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d20s23;s21;s16;d26;s26;s28;w29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₃N₉O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2144
Area:	746.416
Solvation:	-3.44599
Coulombic:	-53.2822

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	491.589
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.48
LogP (Chemaxon):	3.29

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