ChemDB: Chemical Search
Download
Chemical ID: 5192187
Chemical ID:
5192187
Name [?]:
N-[benzo[1,3]dioxol-5-ylmethylcarbamoyl-(2-thienyl)methyl]-N'-cyclopentyl-N-isopropyl-oxamide
SMILES [?]:
CC(C)N(C(c1cccs1)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C(=O)NC4CCCC4
InChi [?]:
InChI=1/C24H29N3O5S/c1-15(2)27(24(30)23(29)26-17-6-3-4-7-17)21(20-8-5-11-33-20)22(28)25-13-16-9-10-18-19(12-16)32-14-31-18/h5,8-12,15,17,21H,3-4,6-7,13-14H2,1-2H3,(H,25,28)(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,3,31,32,8,30,33,7,16,17,9,20,14,22,2,15,29,18,19,6,5,11,26,24,13,28,4,12,27,25,23,21,10/E:(1,2)(3,4)(6,7)/rA:33cCCCNCCCCCSCONCCCCCCCOCOCOCONCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s5;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s4;d24;s24;d26;s26;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.038 |
Area: | 695.062 |
Solvation: | -4.3385 |
Coulombic: | -82.5771 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.57 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.48 |
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 |
---|