ChemDB: Chemical Search
Download
Chemical ID: 6030660
Chemical ID:
6030660
Name [?]:
N-[[4-[[4-(2-fluorophenyl)piperazin-1-yl]carbonylmethyl]thiazol-2-yl]carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)CC(=O)N2CCN(CC2)c3ccccc3F)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H30FN5O3S/c1-2-12-33(26(36)20-8-4-3-5-9-20)18-24(34)30-27-29-21(19-37-27)17-25(35)32-15-13-31(14-16-32)23-11-7-6-10-22(23)28/h3-11,19H,2,12-18H2,1H3,(H,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,35,34,36,26,25,33,37,27,24,3,19,21,18,22,14,5,12,32,11,28,23,6,15,30,9,29,10,8,20,17,4,7,16,31,13/E:(4,5)(8,9)(13,14)(15,16)/rA:37nCCCNCCONCNCCSCCONCCNCCCCCCCCFCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s28;s4;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30FN5O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8153 |
Area: | 771.362 |
Solvation: | -7.46876 |
Coulombic: | -68.8995 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 523.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.1 |
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 |
---|