ChemDB: Chemical Search
Download
Chemical ID: 3987963
Chemical ID:
3987963
Name [?]:
N-(1-cyclohexylethyl)-2-pyrrolidin-2-yl-thiazole-4-carboxamide
SMILES [?]:
CC(C1CCCCC1)NC(=O)c2csc(n2)C3CCCN3
InChi [?]:
InChI=1/C16H25N3OS/c1-11(12-6-3-2-4-7-12)18-15(20)14-10-21-16(19-14)13-8-5-9-17-13/h10-13,17H,2-9H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,19,4,8,18,20,13,2,3,17,12,10,15,21,9,16,11,14/E:(3,4)(6,7)/rA:21cCCCCCCCCNCOCCSCNCCCCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;d10;s10;d12;s13;s14;s12d15;s15;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2841 |
Area: | 515.931 |
Solvation: | -1.61423 |
Coulombic: | -38.5976 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.455 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.31 |
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 |
---|