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Chemical ID: 4481742
Chemical ID:
4481742
Name [?]:
N-benzyl-2-[4-[(4-methyl-1-piperidyl)carbothioyl]phenoxy]-acetamide
SMILES [?]:
CC1CCN(CC1)C(=S)c2ccc(cc2)OCC(=O)NCc3ccccc3
InChi [?]:
InChI=1/C22H26N2O2S/c1-17-11-13-24(14-12-17)22(27)19-7-9-20(10-8-19)26-16-21(25)23-15-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,11,15,12,14,3,7,4,6,21,17,2,22,10,13,18,8,20,5,19,16,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCNCCCSCCCCCCOCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6436 |
Area: | 630.105 |
Solvation: | -4.10897 |
Coulombic: | -38.5712 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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