ChemDB: Chemical Search
Download
Chemical ID: 5920819
Chemical ID:
5920819
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-thiophene-2-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)c5cccs5
InChi [?]:
InChI=1/C27H30N2O4S2/c1-19-11-13-35-25(19)16-28(15-20-9-10-22-23(14-20)33-18-32-22)26(30)17-29(21-6-3-2-4-7-21)27(31)24-8-5-12-34-24/h5,8-14,21H,2-4,6-7,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,33,24,28,32,11,12,3,34,4,15,9,7,21,17,2,10,23,13,14,31,6,19,29,8,22,20,30,18,16,35,5/E:(3,4)(6,7)/rA:35nCCCCSCCNCCCCCCCOCOCOCNCCCCCCCOCCCCS/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s22;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O4S2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0464 |
Area: | 675.754 |
Solvation: | -4.84741 |
Coulombic: | -52.7553 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 510.67 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.48 |
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 |
---|