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Chemical ID: 6023023
Chemical ID:
6023023
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(cyclopropyl-(dimethylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CN(C)C(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C4CC4
InChi [?]:
InChI=1/C21H25N3O4S/c1-22(2)21(26)24(16-6-7-16)13-20(25)23(12-17-4-3-9-29-17)11-15-5-8-18-19(10-15)28-14-27-18/h3-5,8-10,16H,6-7,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,24,23,13,28,29,14,25,17,11,21,7,19,12,27,22,15,16,8,4,2,10,6,9,5,20,18,26/E:(1,2)(6,7)/rA:29nCNCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;s22s25;s6;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91124 |
Area: | 613.53 |
Solvation: | -5.42702 |
Coulombic: | -58.7033 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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