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Chemical ID: 5520796

COc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4ccc(c(c4)OC)OC

Chemical ID:

5520796

Name [?]:

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)thiazol-2-yl]-acetamide

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C22H20N4O5S2/c1-28-15-7-4-13(5-8-15)16-11-32-21(23-16)24-19(27)12-33-22-26-25-20(31-22)14-6-9-17(29-2)18(10-14)30-3/h4-11H,12H2,1-3H3,(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,33,31,5,7,25,4,8,26,29,10,17,6,24,3,9,27,28,15,22,12,19,13,14,21,20,16,2,32,30,23,11,18/E:(4,5)(7,8)/rA:33nCOCCCCCCCCSCNNCOCSCNNCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₄O₅S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2459
Area:	734.382
Solvation:	-8.11363
Coulombic:	-61.4493

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	484.55
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.43
LogP (Chemaxon):	3.81

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