ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4595554

Chemical ID:

4595554

Name [?]:

4-[4-(4-methoxyphenyl)thiazol-2-yl]-1-methyl-piperidine

SMILES [?]:

CN1CCC(CC1)c2nc(cs2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C16H20N2OS/c1-18-9-7-13(8-10-18)16-17-15(11-20-16)12-3-5-14(19-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,14,18,15,17,4,6,3,7,11,13,5,16,10,8,9,2,19,12/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCNCCCCCCNCCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.17231
Area:	487.253
Solvation:	-3.00902
Coulombic:	-18.3408

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	288.409
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.69
LogP (Chemaxon):	2.89

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

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Chemical Mix	Source	External ID	Descriptor	Value