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Chemical ID: 5369577

c1cc(ccc1c2csc(n2)SCC(=O)Nc3ccc(cc3)N4CCCCC4)Br

Chemical ID:

5369577

Name [?]:

2-[4-(4-bromophenyl)thiazol-2-yl]sulfanyl-N-[4-(1-piperidyl)phenyl]-acetamide

SMILES [?]:

c1cc(ccc1c2csc(n2)SCC(=O)Nc3ccc(cc3)N4CCCCC4)Br

InChi [?]:

InChI=1/C22H22BrN3OS2/c23-17-6-4-16(5-7-17)20-14-28-22(25-20)29-15-21(27)24-18-8-10-19(11-9-18)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:26,25,27,1,5,2,4,18,22,19,21,24,28,8,13,6,3,17,20,7,14,10,29,16,11,23,15,9,12/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCSCNSCCONCCCCCCNCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;s26;s23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂BrN₃OS₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2248
Area:	674.526
Solvation:	-3.63839
Coulombic:	-33.6954

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	488.466
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.58
LogP (Chemaxon):	6.58

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