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Chemical ID: 5303531

Chemical ID:

5303531

Name [?]:

N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

SMILES [?]:

CCC(=O)Nc1nnc(s1)c2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C13H15N3O3S/c1-4-11(17)14-13-16-15-12(20-13)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17)

InChi Info:

AuxInfo=1/1/N:1,20,18,2,12,13,16,11,14,15,3,9,6,5,8,7,4,19,17,10/rA:20nCCCONCNNCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.15599
Area:	493.616
Solvation:	-6.18441
Coulombic:	-37.5558

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	293.343
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.28
LogP (Chemaxon):	1.71

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