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Chemical ID: 5411587

CN1CCN(CC1)c2c(cccc2Cl)NC(=O)CSc3cccc4c3nccc4

Chemical ID:

5411587

Name [?]:

N-[3-chloro-2-(4-methylpiperazin-1-yl)-phenyl]-2-(8-quinolylsulfanyl)acetamide

SMILES [?]:

CN1CCN(CC1)c2c(cccc2Cl)NC(=O)CSc3cccc4c3nccc4

InChi [?]:

InChI=1/C22H23ClN4OS/c1-26-11-13-27(14-12-26)22-17(23)7-3-8-18(22)25-20(28)15-29-19-9-2-5-16-6-4-10-24-21(16)19/h2-10H,11-15H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,22,11,28,23,29,12,10,21,27,3,7,4,6,18,24,13,9,20,16,25,8,14,26,15,2,5,17,19/E:(11,12)(13,14)/rA:29nCNCCNCCCCCCCCClNCOCSCCCCCCNCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s9;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5299
Area:	630.11
Solvation:	-4.22283
Coulombic:	-38.2648

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.963
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.81
LogP (Chemaxon):	4.13

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