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Chemical ID: 3861286

Chemical ID:

3861286

Name [?]:

N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-2-(4-isopropylphenoxy)-acetamide

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)Nc2nnc(s2)c3ccco3

InChi [?]:

InChI=1/C17H17N3O3S/c1-11(2)12-5-7-13(8-6-12)23-10-15(21)18-17-20-19-16(24-17)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H,18,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,22,21,5,9,6,8,23,11,2,4,7,20,12,18,15,14,17,16,13,24,10,19/E:(1,2)(5,6)(7,8)/rA:24nCCCCCCCCCOCCONCNNCSCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75771
Area:	574.393
Solvation:	-5.60212
Coulombic:	-40.1093

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	343.401
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.97
LogP (Chemaxon):	3.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value