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Chemical ID: 6770698
Chemical ID:
6770698
Name [?]:
N-benzo[1,3]dioxol-5-yl-9-methyl-2-oxo-3-(1-piperidylcarbonylmethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)N3CCCCC3)sc1C(=O)Nc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C22H22N4O5S/c1-13-18-21(23-11-26(22(18)29)10-17(27)25-7-3-2-4-8-25)32-19(13)20(28)24-14-5-6-15-16(9-14)31-12-30-15/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,25,26,14,18,29,10,6,31,2,24,27,28,11,3,20,21,4,8,5,23,13,7,12,22,9,32,30,19/E:(3,4)(7,8)/rA:32nCCCCNCNCOCCONCCCCCSCCONCCCCCCOCO/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s4;d2s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O5S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6108 |
Area: | 652.78 |
Solvation: | -5.70867 |
Coulombic: | -73.8977 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 454.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.83 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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