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Chemical ID: 5915809
Chemical ID:
5915809
Name [?]:
N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]pentanamide
SMILES [?]:
CCCCC(=O)N(CC=C)CC(=O)N(Cc1ccccc1)Cc2cccs2
InChi [?]:
InChI=1/C22H28N2O2S/c1-3-5-13-21(25)23(14-4-2)18-22(26)24(17-20-12-9-15-27-20)16-19-10-7-6-8-11-19/h4,6-12,15H,2-3,5,13-14,16-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,2,9,3,19,18,20,25,17,21,24,4,8,26,15,22,11,16,23,5,12,7,14,6,13,27/E:(7,8)(10,11)/rA:27nCCCCCONCCCCCONCCCCCCCCCCCCS/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s7;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0441 |
Area: | 633.367 |
Solvation: | -3.79013 |
Coulombic: | -36.5189 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 384.536 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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