Chemical ID: 7299511

CC(C)n1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5)OC
Chemical ID:
7299511
Name [?]:
N-(1-adamantyl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5)OC
InChi [?]:
InChI=1/C24H32N4O2S/c1-15(2)28-22(19-4-6-20(30-3)7-5-19)26-27-23(28)31-14-21(29)25-24-11-16-8-17(12-24)10-18(9-16)13-24/h4-7,15-18H,8-14H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,31,25,29,26,28,17,20,22,19,15,23,10,2,18,16,21,24,27,11,5,8,14,13,6,7,4,12,30,9/E:(1,2)(4,5)(6,7)(8,9,10)(11,12,13)(16,17,18)/rA:31nCCCNCNNCSCCONCCCCCCCCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s5;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H32N4O2S
All Atoms:63
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.6103
Area:650.604
Solvation:-3.65477
Coulombic:-41.6081
Bond Count [?]
All:35
Single:29
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:440.603
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.64
LogP (Chemaxon):3.36

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