Chemical ID: 7507454

CCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
Chemical ID:
7507454
Name [?]:
2-ethoxyethyl 2-[1-[(3-chlorobenzoyl)thiocarbamoyl]-3-oxo-piperazin-2-yl]acetate
SMILES [?]:
CCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C18H22ClN3O5S/c1-2-26-8-9-27-15(23)11-14-17(25)20-6-7-22(14)18(28)21-16(24)12-4-3-5-13(19)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,25)(H,21,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,14,15,4,5,27,9,22,26,10,7,20,11,17,28,13,19,16,8,21,12,3,6,18/rA:28cCCOCCOCOCCCONCCNCSNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s10s15;s16;d17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22ClN3O5S
All Atoms:50
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.64658
Area:639.818
Solvation:-6.34887
Coulombic:-75.0057
Bond Count [?]
All:29
Single:22
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:427.903
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.79
LogP (Chemaxon):1.04

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