ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5460619

c1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccccc3OCc4ccccc4

Chemical ID:

5460619

Name [?]:

2-benzyloxy-N-(5-benzylthiazol-2-yl)-benzamide

SMILES [?]:

c1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccccc3OCc4ccccc4

InChi [?]:

InChI=1/C24H20N2O2S/c27-23(26-24-25-16-20(29-24)15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)28-17-19-11-5-2-6-12-19/h1-14,16H,15,17H2,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,18,19,3,5,25,29,17,20,7,9,23,4,24,8,16,21,14,11,10,13,15,22,12/E:(3,4)(5,6)(9,10)(11,12)/rA:29nCCCCCCCCCNCSNCOCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₂O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6779
Area:	645.221
Solvation:	-5.45262
Coulombic:	-36.1266

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	400.494
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.57
LogP (Chemaxon):	5.57

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