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Chemical ID: 5297760

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccc(cc3)SC)C4CCCCC4

Chemical ID:

5297760

Name [?]:

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

SMILES [?]:

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccc(cc3)SC)C4CCCCC4

InChi [?]:

InChI=1/C21H27N9O2S/c1-29(15-6-4-3-5-7-15)13-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-12-14-8-10-16(33-2)11-9-14/h8-12,15H,3-7,13H2,1-2H3,(H2,22,26)(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,27,31,30,32,29,33,21,25,22,24,19,3,20,28,23,4,5,10,9,15,14,18,6,17,11,13,7,2,8,16,12,26/E:(4,5)(6,7)(8,9)(10,11)/rA:33cCNCCCNNNCCNONNCONNCCCCCCCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d9s12;s10;s5;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s2;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₉O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6137
Area:	681.545
Solvation:	-3.42492
Coulombic:	-53.1349

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.565
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	4.7
LogP (Chemaxon):	3.29

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

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

Chemical Mix	Source	External ID	Descriptor	Value