ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3961328

Chemical ID:

3961328

Name [?]:

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

SMILES [?]:

CCCC(=O)N(CCC)c1nnc(s1)c2ccccc2C

InChi [?]:

InChI=1/C16H21N3OS/c1-4-8-14(20)19(11-5-2)16-18-17-15(21-16)13-10-7-6-9-12(13)3/h6-7,9-10H,4-5,8,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,9,21,2,8,18,17,3,19,16,7,20,15,4,13,10,12,11,6,5,14/rA:21nCCCCONCCCCNNCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s6;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1012
Area:	520.636
Solvation:	-1.91468
Coulombic:	-23.3506

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.424
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.64
LogP (Chemaxon):	3.66

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