ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6596368

CN(Cc1ccccc1)C(=O)CSc2nnc(o2)c3ccc(cc3)OC

Chemical ID:

6596368

Name [?]:

N-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-acetamide

SMILES [?]:

CN(Cc1ccccc1)C(=O)CSc2nnc(o2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C19H19N3O3S/c1-22(12-14-6-4-3-5-7-14)17(23)13-26-19-21-20-18(25-19)15-8-10-16(24-2)11-9-15/h3-11H,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,7,6,8,5,9,20,24,21,23,3,12,4,19,22,10,17,14,16,15,2,11,25,18,13/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCNCCCCCCCCOCSCNNCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;s10;s12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9093
Area:	603.531
Solvation:	-4.179
Coulombic:	-39.9185

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	369.439
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.32
LogP (Chemaxon):	2.84

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