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Chemical ID: 4285744

Chemical ID:

4285744

Name [?]:

N-(4-ethoxyphenyl)-4-(8-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-thiazol-2-amine

SMILES [?]:

CCOc1ccc(cc1)Nc2nc(cs2)c3c(nc4n3cccc4)C

InChi [?]:

InChI=1/C19H18N4OS/c1-3-24-15-9-7-14(8-10-15)21-19-22-16(12-25-19)18-13(2)20-17-6-4-5-11-23(17)18/h4-12H,3H2,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,25,2,23,22,24,6,8,5,9,21,14,17,7,4,13,19,16,11,18,10,12,20,3,15/E:(7,8)(9,10)/rA:25nCCOCCCCCCNCNCCSCCNCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s11s14;s13;d16;s17;d18;s16s19;s20;d21;s22;s19d23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5301
Area:	553.732
Solvation:	-3.31317
Coulombic:	-36.5224

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	350.439
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.63
LogP (Chemaxon):	3.96

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value