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Chemical ID: 3855584
Chemical ID:
3855584
Name [?]:
6-(2-methoxyphenyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
COc1ccccc1C2=NCC(=O)N(c3c2ccs3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C21H23N3O3S/c1-27-17-8-4-3-7-15(17)20-16-9-12-28-21(16)24(18(25)13-22-20)14-19(26)23-10-5-2-6-11-23/h3-4,7-9,12H,2,5-6,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,6,5,25,27,7,4,17,24,28,18,11,20,8,16,3,12,21,9,15,10,23,14,13,22,2,19/E:(5,6)(10,11)/rA:28nCOCCCCCCCNCCONCCCCSCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;d12;s12;s14;s9d15;s16;d17;s15s18;s14;s20;d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04713 |
Area: | 580.342 |
Solvation: | -5.46143 |
Coulombic: | -45.1241 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.74 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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