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Chemical ID: 6025842
Chemical ID:
6025842
Name [?]:
2-(allyl-(ethylcarbamoyl)amino)-N-(benzo[1,3]dioxol-5-ylmethyl)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCNC(=O)N(CC=C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3
InChi [?]:
InChI=1/C21H25N3O4S/c1-3-9-23(21(26)22-4-2)14-20(25)24(13-17-6-5-10-29-17)12-16-7-8-18-19(11-16)28-15-27-18/h3,5-8,10-11H,1,4,9,12-15H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:9,1,8,2,27,26,16,17,7,28,20,14,24,10,22,15,25,18,19,11,4,3,6,13,12,5,23,21,29/rA:29nCCNCONCCCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;d4;s4;s6;s7;d8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0296 |
Area: | 646.811 |
Solvation: | -5.1407 |
Coulombic: | -65.5065 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.34 |
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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