ChemDB: Chemical Search
Download
Chemical ID: 6030163
Chemical ID:
6030163
Name [?]:
4-chloro-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1nc(cs1)CC(=O)N2CCc3ccccc3C2)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H29ClN4O3S/c1-18(2)14-32(26(35)20-7-9-22(28)10-8-20)16-24(33)30-27-29-23(17-36-27)13-25(34)31-12-11-19-5-3-4-6-21(19)15-31/h3-10,17-18H,11-16H2,1-2H3,(H,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,22,25,31,35,32,34,20,19,15,4,27,6,13,2,21,30,26,33,12,7,16,28,10,36,11,9,18,5,8,17,29,14/E:(1,2)(7,8)(9,10)/rA:36nCCCCNCCONCNCCSCCONCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN4O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4181 |
Area: | 774.159 |
Solvation: | -5.93583 |
Coulombic: | -59.0182 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 525.063 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.68 |
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 |
---|