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Chemical ID: 3954245

CCn1c(nnc1SCC(=O)N2C(CCCC2C)C)c3ccc4c(c3)OCO4

Chemical ID:

3954245

Name [?]:

2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethyl-1-piperidyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2C(CCCC2C)C)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C20H26N4O3S/c1-4-23-19(15-8-9-16-17(10-15)27-12-26-16)21-22-20(23)28-11-18(25)24-13(2)6-5-7-14(24)3/h8-10,13-14H,4-7,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,19,2,15,16,14,21,22,25,9,27,17,13,20,23,24,10,4,7,5,6,3,12,11,28,26,8/E:(2,3)(6,7)(13,14)/rA:28cCCNCNNCSCCONCCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s13;s4;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₄O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	11.1728
Area:	599.572
Solvation:	-3.81651
Coulombic:	-44.8391

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.512
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.07
LogP (Chemaxon):	2.96

Name Annotations

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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