ChemDB: Chemical Search
Download
Chemical ID: 6023033
Chemical ID:
6023033
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methoxyethyl)pentanamide
SMILES [?]:
CCCCC(=O)N(CCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
InChi [?]:
InChI=1/C23H30N2O5S/c1-3-4-7-22(26)24(10-11-28-2)16-23(27)25(15-19-6-5-12-31-19)14-18-8-9-20-21(13-18)30-17-29-20/h5-6,8-9,12-13H,3-4,7,10-11,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,3,29,28,4,18,19,8,9,30,22,16,26,12,24,17,27,20,21,5,13,7,15,6,14,10,25,23,31/rA:31nCCCCCONCCOCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s15;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6749 |
Area: | 695.165 |
Solvation: | -6.70426 |
Coulombic: | -57.2656 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 446.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.54 |
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 |
---|