Chemical ID: 5919022

CCNC(=O)N(CC=C)CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C
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

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