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Chemical ID: 5385451

Chemical ID:

5385451

Name [?]:

N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylthiazol-2-yl)sulfanyl-acetamide

SMILES [?]:

Cc1csc(n1)SCC(=O)Nc2ccccc2N3CCN(CC3)C

InChi [?]:

InChI=1/C17H22N4OS2/c1-13-11-23-17(18-13)24-12-16(22)19-14-5-3-4-6-15(14)21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,24,14,15,13,16,20,22,19,23,3,8,2,12,17,9,5,6,11,21,18,10,4,7/E:(7,8)(9,10)/rA:24nCCCSCNSCCONCCCCCCNCCNCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s21;s18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₄OS₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9173
Area:	576.024
Solvation:	-3.4833
Coulombic:	-37.0866

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	362.515
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.84
LogP (Chemaxon):	2.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value