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Chemical ID: 5573227

CC1CCCCC1n2c(nnc2SCC(=O)NC(C)(C#N)C(C)C)c3ccc(cc3)OC

Chemical ID:

5573227

Name [?]:

N-(1-cyano-1,2-dimethyl-propyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CC1CCCCC1n2c(nnc2SCC(=O)NC(C)(C#N)C(C)C)c3ccc(cc3)OC

InChi [?]:

InChI=1/C24H33N5O2S/c1-16(2)24(4,15-25)26-21(30)14-32-23-28-27-22(18-10-12-19(31-5)13-11-18)29(23)20-9-7-6-8-17(20)3/h10-13,16-17,20H,6-9,14H2,1-5H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:23,24,1,19,32,4,5,3,6,26,30,27,29,14,20,22,2,25,28,7,15,9,12,18,21,17,10,11,8,16,31,13/E:(1,2)(10,11)(12,13)/rA:32cCCCCCCCNCNNCSCCONCCCNCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18;t20;s18;s22;s22;s9;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₃N₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	12.1109
Area:	666.231
Solvation:	-4.54484
Coulombic:	-45.2638

Bond Count [?]

All:	34
Single:	27
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.617
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.79
LogP (Chemaxon):	4.36

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