ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3928694

Chemical ID:

3928694

Name [?]:

N-(2-methoxyethyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-cyclopropanecarboxamide

SMILES [?]:

COCCN(c1nnc(s1)c2ccc(cc2)OC)C(=O)C3CC3

InChi [?]:

InChI=1/C16H19N3O3S/c1-21-10-9-19(15(20)12-3-4-12)16-18-17-14(23-16)11-5-7-13(22-2)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,22,23,12,16,13,15,4,3,11,21,14,9,19,6,8,7,5,20,2,17,10/E:(3,4)(5,6)(7,8)/rA:23nCOCCNCNNCSCCCCCCOCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s5;d19;s19;s21;s21s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.19294
Area:	535.099
Solvation:	-5.18454
Coulombic:	-35.6386

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	333.406
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.54
LogP (Chemaxon):	1.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value