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Chemical ID: 6850470

Chemical ID:

6850470

Name [?]:

4-(2,3-dimethylphenoxy)-N-(4-phenylthiazol-2-yl)-butanamide

SMILES [?]:

Cc1cccc(c1C)OCCCC(=O)Nc2nc(cs2)c3ccccc3

InChi [?]:

InChI=1/C21H22N2O2S/c1-15-8-6-11-19(16(15)2)25-13-7-12-20(24)23-21-22-18(14-26-21)17-9-4-3-5-10-17/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,22,23,24)

InChi Info:

AuxInfo=1/1/N:1,8,24,23,25,4,11,3,22,26,5,12,10,19,2,7,21,18,6,13,16,17,15,14,9,20/E:(4,5)(9,10)/rA:26nCCCCCCCCOCCCCONCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₂S
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0165
Area:	608.848
Solvation:	-4.20468
Coulombic:	-34.6669

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	366.478
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.69
LogP (Chemaxon):	5.59

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