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Chemical ID: 5506752

CCc1ccc(cc1)Cc2cnc(s2)NC(=O)CC(c3ccccc3)c4ccc(cc4)C

Chemical ID:

5506752

Name [?]:

N-[5-[(4-ethylphenyl)methyl]thiazol-2-yl]-3-phenyl-3-(p-tolyl)propanamide

SMILES [?]:

CCc1ccc(cc1)Cc2cnc(s2)NC(=O)CC(c3ccccc3)c4ccc(cc4)C

InChi [?]:

InChI=1/C28H28N2OS/c1-3-21-11-13-22(14-12-21)17-25-19-29-28(32-25)30-27(31)18-26(23-7-5-4-6-8-23)24-15-9-20(2)10-16-24/h4-16,19,26H,3,17-18H2,1-2H3,(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,32,2,23,22,24,21,25,28,30,4,8,5,7,27,31,9,18,11,29,3,6,20,26,10,19,16,13,12,15,17,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32cCCCCCCCCCCCNCSNCOCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s19;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8218
Area:	709.45
Solvation:	-3.91446
Coulombic:	-28.8063

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.601
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.75
LogP (Chemaxon):	7.43

Name Annotations

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

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