ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5376430

Chemical ID:

5376430

Name [?]:

1-(4-methyl-1-piperidyl)-2-[4-(p-tolyl)thiazol-2-yl]sulfanyl-ethanone

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)SCC(=O)N3CCC(CC3)C

InChi [?]:

InChI=1/C18H22N2OS2/c1-13-3-5-15(6-4-13)16-11-22-18(19-16)23-12-17(21)20-9-7-14(2)8-10-20/h3-6,11,14H,7-10,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,3,7,4,6,19,21,18,22,9,14,2,20,5,8,15,11,12,17,16,10,13/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCCCCSCNSCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₂OS₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3929
Area:	566.149
Solvation:	-2.76083
Coulombic:	-23.6172

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	346.512
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	4.41

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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