ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5938443

CN(c1nc(cs1)c2ccc(cc2)NC(=O)Cc3ccccc3)C4CCCCC4

Chemical ID:

5938443

Name [?]:

N-[4-[2-(cyclohexyl-methyl-amino)thiazol-4-yl]phenyl]-2-phenyl-acetamide

SMILES [?]:

CN(c1nc(cs1)c2ccc(cc2)NC(=O)Cc3ccccc3)C4CCCCC4

InChi [?]:

InChI=1/C24H27N3OS/c1-27(21-10-6-3-7-11-21)24-26-22(17-29-24)19-12-14-20(15-13-19)25-23(28)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,17,21H,3,6-7,10-11,16H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,21,27,20,22,26,28,19,23,25,29,9,13,10,12,17,6,18,8,11,24,5,15,3,14,4,2,16,7/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCNCNCCSCCCCCCNCOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s2;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0779
Area:	654.513
Solvation:	-3.28489
Coulombic:	-35.359

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.557
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.68
LogP (Chemaxon):	6.41

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