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Chemical ID: 3988649

Chemical ID:

3988649

Name [?]:

[2-(1-amino-3-methylsulfanyl-propyl)thiazol-4-yl]-(2-methyl-1-piperidyl)-methanone

SMILES [?]:

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

InChi [?]:

InChI=1/C14H23N3OS2/c1-10-5-3-4-7-17(10)14(18)12-9-20-13(16-12)11(15)6-8-19-2/h9-11H,3-8,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,4,5,3,16,6,17,11,2,15,10,13,8,20,14,7,9,18,12/rA:20cCCCCCCNCOCCSCNCCCSCN/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;d10;s11;s12;s10d13;s13;s15;s16;s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃N₃OS₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	11.157
Area:	514.707
Solvation:	-1.71064
Coulombic:	-37.9943

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	313.484
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.04
LogP (Chemaxon):	1.52

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