Chemical ID: 5406823

CCc1cccc(c1NC(=O)CSc2nnnn2c3ccc(cc3)OC)CC
Chemical ID:
5406823
Name [?]:
N-(2,6-diethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnnn2c3ccc(cc3)OC)CC
InChi [?]:
InChI=1/C20H23N5O2S/c1-4-14-7-6-8-15(5-2)19(14)21-18(26)13-28-20-22-23-24-25(20)16-9-11-17(27-3)12-10-16/h6-12H,4-5,13H2,1-3H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,28,26,2,27,5,4,6,20,24,21,23,12,3,7,19,22,10,8,14,9,15,16,17,18,11,25,13/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)/rA:28nCCCCCCCCNCOCSCNNNNCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s7;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N5O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.679
Area:630.748
Solvation:-4.08965
Coulombic:-34.4715
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:397.495
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.1
LogP (Chemaxon):3.43

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue