Chemical ID: 7495486

CCOc1ccc(cc1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC
Chemical ID:
7495486
Name [?]:
methyl 2-[1-[(4-ethoxybenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC
InChi [?]:
InChI=1/C17H21N3O5S/c1-3-25-12-6-4-11(5-7-12)15(22)19-17(26)20-9-8-18-16(23)13(20)10-14(21)24-2/h4-7,13H,3,8-10H2,1-2H3,(H,18,23)(H,19,22,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,8,5,9,17,16,22,7,4,21,23,10,19,13,18,12,15,24,11,20,25,3,14/E:(4,5)(6,7)/rA:26cCCOCCCCCCCONCSNCCNCOCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;d13;s13;s15;s16;s17;s18;d19;s15s19;s21;s22;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21N3O5S
All Atoms:47
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.72473
Area:571.273
Solvation:-5.55711
Coulombic:-74.129
Bond Count [?]
All:27
Single:20
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:379.432
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.28
LogP (Chemaxon):0.44

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Descriptor Annotations

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