Chemical ID: 5408351

CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3nnnn3c4ccc(cc4)OC
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

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Experimental Annotations

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Descriptor Annotations

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