ChemDB: Chemical Search
Download
Chemical ID: 6023144
Chemical ID:
6023144
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
SMILES [?]:
COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CCCC4
InChi [?]:
InChI=1/C25H32N2O5S/c1-30-12-5-11-26(25(29)20-6-2-3-7-20)17-24(28)27(16-21-8-4-13-33-21)15-19-9-10-22-23(14-19)32-18-31-22/h4,8-10,13-14,20H,2-3,5-7,11-12,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,32,24,4,30,33,23,13,14,5,3,25,17,11,21,7,19,12,29,22,15,16,8,27,6,10,9,28,2,20,18,26/E:(2,3)(6,7)/rA:33nCOCCCNCCONCCCCCCCOCOCCCCCSCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;d27;s27;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N2O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.463 |
Area: | 688.424 |
Solvation: | -6.74761 |
Coulombic: | -57.492 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 472.598 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.65 |
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 |
---|