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Chemical ID: 3987959

Chemical ID:

3987959

Name [?]:

2-(1-aminobutyl)-N-(1-cyclohexylethyl)thiazole-4-carboxamide

SMILES [?]:

CCCC(c1nc(cs1)C(=O)NC(C)C2CCCCC2)N

InChi [?]:

InChI=1/C16H27N3OS/c1-3-7-13(17)16-19-14(10-21-16)15(20)18-11(2)12-8-5-4-6-9-12/h10-13H,3-9,17H2,1-2H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,14,2,18,17,19,3,16,20,8,13,15,4,7,10,5,21,12,6,11,9/E:(5,6)(8,9)/rA:21cCCCCCNCCSCONCCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s7;d10;s10;s12;s13;s13;s15;s16;s17;s18;s15s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇N₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	12.0798
Area:	539.398
Solvation:	-1.40513
Coulombic:	-42.8885

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	309.471
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	3.44
LogP (Chemaxon):	2.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value