ChemDB: Chemical Search
Download
Chemical ID: 5507031
Chemical ID:
5507031
Name [?]:
N-[5-[(4-isopropylphenyl)methyl]thiazol-2-yl]-4-(morpholinomethyl)benzamide
SMILES [?]:
CC(C)c1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccc(cc3)CN4CCOCC4
InChi [?]:
InChI=1/C25H29N3O2S/c1-18(2)21-7-3-19(4-8-21)15-23-16-26-25(31-23)27-24(29)22-9-5-20(6-10-22)17-28-11-13-30-14-12-28/h3-10,16,18H,11-15,17H2,1-2H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,21,23,5,9,20,24,27,31,28,30,10,12,25,2,7,22,4,19,11,17,14,13,16,26,18,29,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCCCCCNCSNCOCCCCCCCNCCOCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s11s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6155 |
Area: | 697.084 |
Solvation: | -4.81161 |
Coulombic: | -41.6831 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.78 |
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 |
---|