Chemical ID: 4159242

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCCCC4
Chemical ID:
4159242
Name [?]:
7-(4-methoxyphenyl)-4-(1-piperidylcarbonylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C20H21N3O3S/c1-26-15-7-5-14(6-8-15)16-12-27-19-18(16)20(25)23(13-21-19)11-17(24)22-9-3-2-4-10-22/h5-8,12-13H,2-4,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,5,7,4,8,23,27,19,10,17,6,3,9,20,13,12,14,18,22,16,21,15,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCCCSCCCONCNCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.57944
Area:575.221
Solvation:-4.80109
Coulombic:-45.1421
Bond Count [?]
All:30
Single:22
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:383.465
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.14
LogP (Chemaxon):2.29

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Descriptor Annotations

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