Chemical ID: 7505941

COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
Chemical ID:
7505941
Name [?]:
2-methoxyethyl 2-[1-[(3-chlorobenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C17H20ClN3O5S/c1-25-7-8-26-14(22)10-13-16(24)19-5-6-21(13)17(27)20-15(23)11-3-2-4-12(18)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,19,24)(H,20,23,27)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,13,14,3,4,26,8,21,25,9,6,19,10,16,27,12,18,15,7,20,11,2,5,17/rA:27cCOCCOCOCCCONCCNCSNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s9s14;s15;d16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20ClN3O5S
All Atoms:47
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.92863
Area:614.137
Solvation:-6.4248
Coulombic:-74.8101
Bond Count [?]
All:28
Single:21
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:413.877
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.37
LogP (Chemaxon):0.7

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Descriptor Annotations

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