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Chemical ID: 7282168
Chemical ID:
7282168
Name [?]:
N-(2-dimethylamino-2-phenyl-ethyl)-1-(2-thienylcarbonyl)pyrrolidine-2-carboxamide
SMILES [?]:
CN(C)C(CNC(=O)C1CCCN1C(=O)c2cccs2)c3ccccc3
InChi [?]:
InChI=1/C20H25N3O2S/c1-22(2)17(15-8-4-3-5-9-15)14-21-19(24)16-10-6-12-23(16)20(25)18-11-7-13-26-18/h3-5,7-9,11,13,16-17H,6,10,12,14H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,11,18,22,26,10,17,12,19,5,21,9,4,16,7,14,6,2,13,8,15,20/E:(1,2)(4,5)(8,9)/rA:26cCNCCCNCOCCCCNCOCCCCSCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;d16;s17;d18;s16s19;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O2S |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.901 |
Area: | 589.937 |
Solvation: | -3.84744 |
Coulombic: | -45.8225 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.04 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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