Chemical ID: 5706416

CC(C)(C)c1ccc(cc1)OCCCC(=O)Nc2nc3c(s2)CCCC3
Chemical ID:
5706416
Name [?]:
4-(4-tert-butylphenoxy)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)butanamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCCC(=O)Nc2nc3c(s2)CCCC3
InChi [?]:
InChI=1/C21H28N2O2S/c1-21(2,3)15-10-12-16(13-11-15)25-14-6-9-19(24)23-20-22-17-7-4-5-8-18(17)26-20/h10-13H,4-9,14H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,13,26,23,14,6,10,7,9,12,5,8,20,21,15,18,2,19,17,16,11,22/E:(1,2,3)(10,11)(12,13)/rA:26nCCCCCCCCCCOCCCCONCNCCSCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.1138
Area:618.322
Solvation:-4.34425
Coulombic:-33.1669
Bond Count [?]
All:28
Single:22
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:372.525
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.15
LogP (Chemaxon):4.96

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