Chemical ID: 5405321

CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)CSc3nnnn3c4ccc(cc4)OC
Chemical ID:
5405321
Name [?]:
N-[3-chloro-2-(4-ethylpiperazin-1-yl)-phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)CSc3nnnn3c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H26ClN7O2S/c1-3-28-11-13-29(14-12-28)21-18(23)5-4-6-19(21)24-20(31)15-33-22-25-26-27-30(22)16-7-9-17(32-2)10-8-16/h4-10H,3,11-15H2,1-2H3,(H,24,31)
InChi Info:
AuxInfo=1/1/N:1,33,2,12,13,11,27,31,28,30,4,8,5,7,19,26,29,14,10,17,9,21,15,16,22,23,24,3,6,25,18,32,20/E:(7,8)(9,10)(11,12)(13,14)/rA:33nCCNCCNCCCCCCCCClNCOCSCNNNNCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;d12;d9s13;s14;s10;s16;d17;s17;s19;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26ClN7O2S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.2819
Area:711.728
Solvation:-4.51129
Coulombic:-45.9873
Bond Count [?]
All:36
Single:27
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:488.007
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.62
LogP (Chemaxon):3.92

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Descriptor Annotations

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