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Chemical ID: 3961582

Chemical ID:

3961582

Name [?]:

N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-propyl-butanamide

SMILES [?]:

CCCC(=O)N(CCC)c1nnc(s1)c2ccc(cc2)OCC

InChi [?]:

InChI=1/C17H23N3O2S/c1-4-7-15(21)20(12-5-2)17-19-18-16(23-17)13-8-10-14(11-9-13)22-6-3/h8-11H,4-7,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,9,23,2,8,22,3,16,20,17,19,7,15,18,4,13,10,12,11,6,5,21,14/E:(8,9)(10,11)/rA:23nCCCCONCCCCNNCSCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₃O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.065
Area:	570.808
Solvation:	-3.2052
Coulombic:	-29.7727

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	333.45
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.55
LogP (Chemaxon):	3.28

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