ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3928638

Chemical ID:

3928638

Name [?]:

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)pentanamide

SMILES [?]:

CCCCC(=O)N(CCOC)c1nnc(s1)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C16H20ClN3O2S/c1-3-4-5-14(21)20(10-11-22-2)16-19-18-15(23-16)12-6-8-13(17)9-7-12/h6-9H,3-5,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,3,4,18,22,19,21,8,9,17,20,5,15,12,23,14,13,7,6,10,16/E:(6,7)(8,9)/rA:23nCCCCCONCCOCCNNCSCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀ClN₃O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2653
Area:	579.988
Solvation:	-4.23436
Coulombic:	-29.6134

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	353.868
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.43
LogP (Chemaxon):	3.13

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