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Chemical ID: 3961472

Chemical ID:

3961472

Name [?]:

N-[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]-N-propyl-cyclobutanecarboxamide

SMILES [?]:

CCCN(c1nnc(s1)c2cccc(c2)C)C(=O)C3CCC3

InChi [?]:

InChI=1/C17H21N3OS/c1-3-10-20(16(21)13-7-5-8-13)17-19-18-15(22-17)14-9-4-6-12(2)11-14/h4,6,9,11,13H,3,5,7-8,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,12,21,13,20,22,11,3,15,14,19,10,8,17,5,7,6,4,18,9/E:(7,8)/rA:22nCCCNCNNCSCCCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s14;s4;d17;s17;s19;s20;s19s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.136
Area:	521.19
Solvation:	-1.89371
Coulombic:	-23.5283

Bond Count [?]

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

Chemical Properties

Molecular Weight:	315.434
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.6
LogP (Chemaxon):	3.72

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