Chemical ID: 4358491

CCCCNC(=O)CN1CCN(CC1)c2nc3ccc(cc3s2)[N+](=O)[O-]
Chemical ID:
4358491
Name [?]:
N-butyl-2-[4-(6-nitrobenzothiazol-2-yl)piperazin-1-yl]-acetamide
SMILES [?]:
CCCCNC(=O)CN1CCN(CC1)c2nc3ccc(cc3s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H23N5O3S/c1-2-3-6-18-16(23)12-20-7-9-21(10-8-20)17-19-14-5-4-13(22(24)25)11-15(14)26-17/h4-5,11H,2-3,6-10,12H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,19,18,4,10,14,11,13,21,8,20,17,22,6,15,5,16,9,12,24,7,25,26,23/E:(7,8)(9,10)(24,25)/CRV:22.5/rA:26nCCCCNCOCNCCNCCCNCCCCCCSN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;s9s13;s12;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H23N5O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.40532
Area:610.961
Solvation:-8.8687
Coulombic:-49.2227
Bond Count [?]
All:28
Single:22
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:377.462
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.07
LogP (Chemaxon):3.23

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Descriptor Annotations

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