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Chemical ID: 5393159

CCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3nc(cs3)c4ccccc4

Chemical ID:

5393159

Name [?]:

2-(4-phenylthiazol-2-yl)sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-acetamide

SMILES [?]:

CCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3nc(cs3)c4ccccc4

InChi [?]:

InChI=1/C24H26N4O2S2/c1-2-23(30)28-14-12-27(13-15-28)20-10-8-19(9-11-20)25-22(29)17-32-24-26-21(16-31-24)18-6-4-3-5-7-18/h3-11,16H,2,12-15,17H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,31,28,32,13,15,12,16,7,9,6,10,25,20,27,14,11,24,18,3,22,17,23,8,5,19,4,26,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32nCCCONCCNCCCCCCCCNCOCSCNCCSCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₄O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0314
Area:	722.831
Solvation:	-5.03939
Coulombic:	-48.5788

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.621
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.6
LogP (Chemaxon):	4.8

Name Annotations

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

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