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Chemical ID: 5919022
Chemical ID:
5919022
Name [?]:
2-(allyl-(ethylcarbamoyl)amino)-N-benzyl-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC=C)CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C
InChi [?]:
InChI=1/C21H27N3O2S/c1-4-13-23(21(26)22-5-2)16-20(25)24(14-18-9-7-6-8-10-18)15-19-12-11-17(3)27-19/h4,6-12H,1,5,13-16H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:9,1,27,8,2,18,17,19,16,20,24,23,7,14,21,10,25,15,22,11,4,3,6,13,12,5,26/E:(7,8)(9,10)/rA:27nCCNCONCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;d22;s23;d24;s22s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8328 |
Area: | 633.145 |
Solvation: | -3.99584 |
Coulombic: | -49.9684 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 385.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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