ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3987962

Chemical ID:

3987962

Name [?]:

N-(1-cyclohexylethyl)-2-(3-piperidyl)thiazole-4-carboxamide

SMILES [?]:

CC(C1CCCCC1)NC(=O)c2csc(n2)C3CCCNC3

InChi [?]:

InChI=1/C17H27N3OS/c1-12(13-6-3-2-4-7-13)19-16(21)15-11-22-17(20-15)14-8-5-9-18-10-14/h11-14,18H,2-10H2,1H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,19,4,8,18,20,22,13,2,3,17,12,10,15,21,9,16,11,14/E:(3,4)(6,7)/rA:22cCCCCCCCCNCOCCSCNCCCCNC/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;d10;s10;d12;s13;s14;s12d15;s15;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇N₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	11.7964
Area:	534.675
Solvation:	-1.57045
Coulombic:	-38.5148

Bond Count [?]

All:	24
Single:	21
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.482
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.91
LogP (Chemaxon):	2.25

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