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Chemical ID: 7494159
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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