ChemDB: Chemical Search
Download
Chemical ID: 6030599
Chemical ID:
6030599
Name [?]:
3,4-dichloro-N-[[4-(isobutylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isopropyl-benzamide
SMILES [?]:
CC(C)CNC(=O)Cc1csc(n1)NC(=O)CN(C(C)C)C(=O)c2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C21H26Cl2N4O3S/c1-12(2)9-24-18(28)8-15-11-31-21(25-15)26-19(29)10-27(13(3)4)20(30)14-5-6-16(22)17(23)7-14/h5-7,11-13H,8-10H2,1-4H3,(H,24,28)(H,25,26,29)
InChi Info:
AuxInfo=1/1/N:1,3,20,21,25,26,29,8,4,17,10,2,19,24,9,27,28,6,15,22,12,31,30,5,13,14,18,7,16,23,11/E:(1,2)(3,4)/rA:31nCCCCNCOCCCSCNNCOCNCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;s19;s19;s18;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26Cl2N4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2441 |
Area: | 709.245 |
Solvation: | -5.487 |
Coulombic: | -62.8428 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.428 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.95 |
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 |
---|