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Chemical ID: 5931777
Chemical ID:
5931777
Name [?]:
2-(2-chlorophenyl)-3-(2-methylpropanoyl)-N-[2-(1-piperidyl)ethyl]thiazolidine-4-carboxamide
SMILES [?]:
CC(C)C(=O)N1C(CSC1c2ccccc2Cl)C(=O)NCCN3CCCCC3
InChi [?]:
InChI=1/C21H30ClN3O2S/c1-15(2)20(27)25-18(14-28-21(25)16-8-4-5-9-17(16)22)19(26)23-10-13-24-11-6-3-7-12-24/h4-5,8-9,15,18,21H,3,6-7,10-14H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,26,13,14,25,27,12,15,21,24,28,22,8,2,11,16,7,18,4,10,17,20,23,6,19,5,9/E:(1,2)(6,7)(11,12)/rA:28cCCCCONCCSCCCCCCCClCONCCNCCCCC/rB:s1;s2;s2;d4;s4;s6;s7;s8;s6s9;s10;s11;d12;s13;d14;d11s15;s16;s7;d18;s18;s20;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8729 |
Area: | 629.428 |
Solvation: | -3.86281 |
Coulombic: | -44.5463 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.001 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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