ChemDB: Chemical Search
Download
Chemical ID: 3946095
Chemical ID:
3946095
Name [?]:
N-(4-isopropylphenyl)-N-(phenethylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
CC(C)c1ccc(cc1)N(CC(=O)NCCc2ccccc2)C(=O)c3csnn3
InChi [?]:
InChI=1/C22H24N4O2S/c1-16(2)18-8-10-19(11-9-18)26(22(28)20-15-29-25-24-20)14-21(27)23-13-12-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,18,22,5,9,6,8,16,15,11,26,2,17,4,7,25,12,23,14,29,28,10,13,24,27/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCCCNCCONCCCCCCCCCOCCSNN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s10;d23;s23;d25;s26;s27;s25d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5762 |
Area: | 644.845 |
Solvation: | -3.54497 |
Coulombic: | -42.6019 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.37 |
LogP (Chemaxon): | 3.42 |
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 |
---|