ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3988131

Chemical ID:

3988131

Name [?]:

N-(3-dibutylaminopropyl)-2-(3-piperidyl)thiazole-4-carboxamide

SMILES [?]:

CCCCN(CCCC)CCCNC(=O)c1csc(n1)C2CCCNC2

InChi [?]:

InChI=1/C20H36N4OS/c1-3-5-12-24(13-6-4-2)14-8-11-22-19(25)18-16-26-20(23-18)17-9-7-10-21-15-17/h16-17,21H,3-15H2,1-2H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,9,2,8,3,7,23,11,22,24,12,4,6,10,26,17,21,16,14,19,25,13,20,5,15,18/E:(1,2)(3,4)(5,6)(12,13)/rA:26cCCCCNCCCCCCCNCOCCSCNCCCCNC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;d14;s14;d16;s17;s18;s16d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₆N₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	14.7807
Area:	678.045
Solvation:	-2.17044
Coulombic:	-43.6179

Bond Count [?]

All:	27
Single:	24
Double:	3
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	380.592
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.91
LogP (Chemaxon):	1.72

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