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Chemical ID: 3887487
Chemical ID:
3887487
Name [?]:
8,9-dimethyl-2-[2-(1-piperidyl)ethyl]-6-(p-tolyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1ccc(cc1)C2=NCC(=O)N(c3c2c(c(s3)C)C)CCN4CCCCC4
InChi [?]:
InChI=1/C23H29N3OS/c1-16-7-9-19(10-8-16)22-21-17(2)18(3)28-23(21)26(20(27)15-24-22)14-13-25-11-5-4-6-12-25/h7-10H,4-6,11-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,26,25,27,3,7,4,6,24,28,22,21,10,2,16,17,5,11,15,8,14,9,23,13,12,18/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCCCNCCONCCCCSCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s11;s13;s8d14;s15;d16;s14s17;s17;s16;s13;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5257 |
Area: | 600.824 |
Solvation: | -2.49494 |
Coulombic: | -29.2653 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 395.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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