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Chemical ID: 5830320
Chemical ID:
5830320
Name [?]:
N-benzyl-N-(2-dimethylaminoethyl)-1-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxamide
SMILES [?]:
Cc1ccsc1CN2CCC(CC2)C(=O)N(CCN(C)C)Cc3ccccc3
InChi [?]:
InChI=1/C23H33N3OS/c1-19-11-16-28-22(19)18-25-12-9-21(10-13-25)23(27)26(15-14-24(2)3)17-20-7-5-4-6-8-20/h4-8,11,16,21H,9-10,12-15,17-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,21,26,25,27,24,28,10,12,3,9,13,18,17,4,22,7,2,23,11,6,14,19,8,16,15,5/E:(2,3)(5,6)(7,8)(9,10)(12,13)/rA:28nCCCCSCCNCCCCCCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s19;s16;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H33N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6052 |
Area: | 635.429 |
Solvation: | -3.28055 |
Coulombic: | -28.2281 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.39 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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