Chemical ID: 5969268

CCN1CCN(CC1)C(=O)C2CCCN(C2)c3nc(ns3)Cc4cccc(c4)OC
Chemical ID:
5969268
Name [?]:
(4-ethylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-3-piperidyl]-methanone
SMILES [?]:
CCN1CCN(CC1)C(=O)C2CCCN(C2)c3nc(ns3)Cc4cccc(c4)OC
InChi [?]:
InChI=1/C22H31N5O2S/c1-3-25-10-12-26(13-11-25)21(28)18-7-5-9-27(16-18)22-23-20(24-30-22)15-17-6-4-8-19(14-17)29-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,25,13,24,12,26,14,4,8,5,7,28,22,16,23,11,27,19,9,17,18,20,3,6,15,10,29,21/E:(10,11)(12,13)/rA:30cCCNCCNCCCOCCCCNCCNCNSCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N5O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:11.7523
Area:663.241
Solvation:-4.82875
Coulombic:-44.7109
Bond Count [?]
All:33
Single:27
Double:6
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:429.58
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.25
LogP (Chemaxon):3.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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