Chemical ID: 7494159

Cc1ccc(cc1Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc3ccccc3
Chemical ID:
7494159
Name [?]:
phenethyl 2-[1-[(3-bromo-4-methyl-benzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
Cc1ccc(cc1Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc3ccccc3
InChi [?]:
InChI=1/C23H24BrN3O4S/c1-15-7-8-17(13-18(15)24)21(29)26-23(32)27-11-10-25-22(30)19(27)14-20(28)31-12-9-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,25,30)(H,26,29,32)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,32,3,4,26,16,15,25,6,21,2,27,5,7,20,22,9,18,12,8,17,11,14,23,10,19,24,13/E:(3,4)(5,6)/rA:32cCCCCCCCBrCONCSNCCNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;d12;s12;s14;s15;s16;s17;d18;s14s18;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24BrN3O4S
All Atoms:56
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:0.0
Area:0.0
Solvation:0.0
Coulombic:0.0
Bond Count [?]
All:34
Single:24
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:518.424
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.83
LogP (Chemaxon):3.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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