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Chemical ID: 5454307

CCc1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccc(cc3)OCc4ccccc4

Chemical ID:

5454307

Name [?]:

4-benzyloxy-N-[5-[(4-ethylphenyl)methyl]thiazol-2-yl]-benzamide

SMILES [?]:

CCc1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C26H24N2O2S/c1-2-19-8-10-20(11-9-19)16-24-17-27-26(31-24)28-25(29)22-12-14-23(15-13-22)30-18-21-6-4-3-5-7-21/h3-15,17H,2,16,18H2,1H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,27,31,4,8,5,7,19,23,20,22,9,11,25,3,6,26,18,21,10,16,13,12,15,17,24,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCCCCCCNCSNCOCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9663
Area:	699.066
Solvation:	-4.51039
Coulombic:	-37.336

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	428.547
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.47
LogP (Chemaxon):	6.43

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