ChemDB: Chemical Search
Download
Chemical ID: 6033531
Chemical ID:
6033531
Name [?]:
N-cyclopropyl-4-methyl-N-[[4-(2-pyrrolidin-1-ylethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCN3CCCC3)C4CC4
InChi [?]:
InChI=1/C24H31N5O3S/c1-17-4-6-18(7-5-17)23(32)29(20-8-9-20)15-22(31)27-24-26-19(16-33-24)14-21(30)25-10-13-28-11-2-3-12-28/h4-7,16,20H,2-3,8-15H2,1H3,(H,25,30)(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,28,29,3,7,4,6,32,33,24,27,30,25,20,11,18,2,5,17,31,21,12,8,15,23,16,14,26,10,22,13,9,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:33nCCCCCCCCONCCONCNCCSCCONCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;s27;s28;s26s29;s10;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N5O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2835 |
Area: | 727.644 |
Solvation: | -5.90758 |
Coulombic: | -66.368 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.601 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.81 |
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 |
---|