Chemical ID: 5390469

CCN1CCN(CC1)c2ccccc2NC(=O)CSc3nnnn3c4ccc(cc4)Br
Chemical ID:
5390469
Name [?]:
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-ethylpiperazin-1-yl)phenyl]-acetamide
SMILES [?]:
CCN1CCN(CC1)c2ccccc2NC(=O)CSc3nnnn3c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H24BrN7OS/c1-2-27-11-13-28(14-12-27)19-6-4-3-5-18(19)23-20(30)15-31-21-24-25-26-29(21)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3,(H,23,30)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,10,27,29,26,30,4,8,5,7,18,28,25,14,9,16,20,31,15,21,22,23,3,6,24,17,19/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCNCCNCCCCCCCCNCOCSCNNNNCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24BrN7OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:14.0622
Area:691.034
Solvation:-3.21363
Coulombic:-39.0228
Bond Count [?]
All:34
Single:25
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:502.432
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.88
LogP (Chemaxon):4.45

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Descriptor Annotations

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