ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3988653

Chemical ID:

3988653

Name [?]:

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

SMILES [?]:

CCC(c1nc(cs1)C(=O)N2CCCCC2C)N

InChi [?]:

InChI=1/C13H21N3OS/c1-3-10(14)12-15-11(8-18-12)13(17)16-7-5-4-6-9(16)2/h8-10H,3-7,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,14,13,15,12,7,16,3,6,4,9,18,5,11,10,8/rA:18cCCCCNCCSCONCCCCCCN/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁N₃OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	9.719
Area:	447.602
Solvation:	-1.47105
Coulombic:	-37.1036

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	267.391
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.43
LogP (Chemaxon):	1.46

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