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Chemical ID: 5271897

Chemical ID:

5271897

Name [?]:

N'-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-butanediamide

SMILES [?]:

CCCc1nnc(s1)NC(=O)CCC(=O)Nc2ccccc2

InChi [?]:

InChI=1/C15H18N4O2S/c1-2-6-14-18-19-15(22-14)17-13(21)10-9-12(20)16-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,16,20)(H,17,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,20,19,21,3,18,22,13,12,17,14,10,4,7,16,9,5,6,15,11,8/E:(4,5)(7,8)/rA:22nCCCCNNCSNCOCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈N₄O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0078
Area:	552.749
Solvation:	-3.81087
Coulombic:	-43.4444

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	318.395
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.33
LogP (Chemaxon):	1.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value