ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3988644

Chemical ID:

3988644

Name [?]:

[2-(1-aminoethyl)thiazol-4-yl]-(2-methyl-1-piperidyl)-methanone

SMILES [?]:

CC1CCCCN1C(=O)c2csc(n2)C(C)N

InChi [?]:

InChI=1/C12H19N3OS/c1-8-5-3-4-6-15(8)12(16)10-7-17-11(14-10)9(2)13/h7-9H,3-6,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,4,5,3,6,11,2,15,10,13,8,17,14,7,9,12/rA:17cCCCCCCNCOCCSCNCCN/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;d10;s11;s12;s10d13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₉N₃OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	9.1013
Area:	423.649
Solvation:	-1.48992
Coulombic:	-36.6778

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.365
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.07
LogP (Chemaxon):	0.99

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value