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Chemical ID: 3988159

Chemical ID:

3988159

Name [?]:

2-(1-amino-3-methylsulfanyl-propyl)-N-(benzo[1,3]dioxol-5-ylmethyl)thiazole-4-carboxamide

SMILES [?]:

CSCCC(c1nc(cs1)C(=O)NCc2ccc3c(c2)OCO3)N

InChi [?]:

InChI=1/C16H19N3O3S2/c1-23-5-4-11(17)16-19-12(8-24-16)15(20)18-7-10-2-3-13-14(6-10)22-9-21-13/h2-3,6,8,11H,4-5,7,9,17H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,16,17,4,3,20,14,9,22,15,5,8,18,19,11,6,24,13,7,12,23,21,2,10/rA:24cCSCCCCNCCSCONCCCCCCCOCON/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₃S₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3083
Area:	600.047
Solvation:	-3.69288
Coulombic:	-58.5622

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	365.472
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.04
LogP (Chemaxon):	1.6

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