ChemDB: Chemical Search
Download
Chemical ID: 5920825
Chemical ID:
5920825
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)CC
InChi [?]:
InChI=1/C23H30N2O4S/c1-5-17(4)25(22(26)6-2)14-23(27)24(13-21-16(3)9-10-30-21)12-18-7-8-19-20(11-18)29-15-28-19/h7-11,17H,5-6,12-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,26,4,2,29,12,13,23,24,16,10,20,6,18,22,3,11,14,15,21,27,7,9,5,28,8,19,17,25/rA:30cCCCCNCCONCCCCCCCOCOCCCCCSCCOCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s22;s5;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0548 |
Area: | 634.29 |
Solvation: | -4.8025 |
Coulombic: | -49.8906 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.6 |
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 |
---|