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Chemical ID: 5410040

COc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4ccccc4

Chemical ID:

5410040

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(o3)c4ccccc4

InChi [?]:

InChI=1/C20H16N4O3S2/c1-26-15-9-7-13(8-10-15)16-11-28-19(21-16)22-17(25)12-29-20-24-23-18(27-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,5,7,4,8,10,17,6,24,3,9,15,22,12,19,13,14,21,20,16,2,23,11,18/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCOCCCCCCCCSCNNCOCSCNNCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₃S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9008
Area:	661.132
Solvation:	-4.62746
Coulombic:	-49.5343

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.498
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.87
LogP (Chemaxon):	4.32

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

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Chemical Mix	Source	External ID	Descriptor	Value