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Chemical ID: 5405321
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 |
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
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