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Chemical ID: 3855582
Chemical ID:
3855582
Name [?]:
6-(m-tolyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1cccc(c1)C2=NCC(=O)N(c3c2ccs3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H23N3O2S/c1-15-6-5-7-16(12-15)20-17-8-11-27-21(17)24(18(25)13-22-20)14-19(26)23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,4,3,5,16,23,27,17,7,10,19,2,6,15,11,20,8,14,9,22,13,12,21,18/E:(3,4)(9,10)/rA:27nCCCCCCCCNCCONCCCCSCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s11;s13;s8d14;s15;d16;s14s17;s13;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6673 |
Area: | 572.797 |
Solvation: | -3.65268 |
Coulombic: | -39.643 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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