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Chemical ID: 3855568
Chemical ID:
3855568
Name [?]:
8,9-dimethyl-6-(o-tolyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1ccccc1C2=NCC(=O)N(c3c2c(c(s3)C)C)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C23H27N3O2S/c1-15-9-5-6-10-18(15)22-21-16(2)17(3)29-23(21)26(19(27)13-24-22)14-20(28)25-11-7-4-8-12-25/h5-6,9-10H,4,7-8,11-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,27,4,5,26,28,3,6,25,29,10,21,2,16,17,7,11,22,15,8,14,9,24,13,12,23,18/E:(7,8)(11,12)/rA:29nCCCCCCCCNCCONCCCCSCCCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;d11;s11;s13;s8d14;s15;d16;s14s17;s17;s16;s13;s21;d22;s22;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2028 |
Area: | 592.661 |
Solvation: | -3.61369 |
Coulombic: | -39.5807 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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