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Chemical ID: 5396265

Cc1ccccc1n2c(nnc2SCC(=O)Nc3nc(cs3)c4ccc(cc4)OC)c5ccncc5

Chemical ID:

5396265

Name [?]:

N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccccc1n2c(nnc2SCC(=O)Nc3nc(cs3)c4ccc(cc4)OC)c5ccncc5

InChi [?]:

InChI=1/C26H22N6O2S2/c1-17-5-3-4-6-22(17)32-24(19-11-13-27-14-12-19)30-31-26(32)36-16-23(33)29-25-28-21(15-35-25)18-7-9-20(34-2)10-8-18/h3-15H,16H2,1-2H3,(H,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,30,4,5,3,6,24,28,25,27,32,36,33,35,21,14,2,23,31,26,20,7,15,9,18,12,34,19,17,10,11,8,16,29,22,13/E:(7,8)(9,10)(11,12)(13,14)/rA:36nCCCCCCCNCNNCSCCONCNCCSCCCCCCOCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;s29;s9;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₆O₂S₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.519
Area:	756.068
Solvation:	-5.38274
Coulombic:	-50.6583

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.624
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.82
LogP (Chemaxon):	4.95

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