ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7324820

Cc1ccc(cc1C)c2nnc(o2)SCC(=O)c3cc(n(c3C)CC4CCCO4)C

Chemical ID:

7324820

Name [?]:

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)pyrrol-3-yl]-ethanone

SMILES [?]:

Cc1ccc(cc1C)c2nnc(o2)SCC(=O)c3cc(n(c3C)CC4CCCO4)C

InChi [?]:

InChI=1/C23H27N3O3S/c1-14-7-8-18(10-15(14)2)22-24-25-23(29-22)30-13-21(27)20-11-16(3)26(17(20)4)12-19-6-5-9-28-19/h7-8,10-11,19H,5-6,9,12-13H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,8,30,23,27,26,3,4,28,6,19,24,15,2,7,20,22,5,25,18,16,9,12,10,11,21,17,29,13,14/rA:30cCCCCCCCCCNNCOSCCOCCCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;s14;s15;d16;s16;s18;d19;s20;d18s21;s22;s21;s24;s25;s26;s27;s25s28;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₃S
All Atoms:	57
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4026
Area:	672.612
Solvation:	-4.41272
Coulombic:	-35.768

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	425.545
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.42
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