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Chemical ID: 5408351
Chemical ID:
5408351
Name [?]:
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3nnnn3c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H25N7O3S/c1-16(30)27-11-13-28(14-12-27)18-5-3-17(4-6-18)23-21(31)15-33-22-24-25-26-29(22)19-7-9-20(32-2)10-8-19/h3-10H,11-15H2,1-2H3,(H,23,31)
InChi Info:
AuxInfo=1/1/N:1,33,12,14,11,15,27,31,28,30,5,9,6,8,19,2,13,10,26,29,17,21,16,22,23,24,4,7,25,3,18,32,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33nCCONCCNCCCCCCCCNCOCSCNNNNCCCCCCOC/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N7O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6435 |
Area: | 710.535 |
Solvation: | -6.11984 |
Coulombic: | -53.5753 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.37 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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