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Chemical ID: 5703316
Chemical ID:
5703316
Name [?]:
N-benzothiazol-2-yl-4-(4-methyl-1-piperidyl)-3-nitro-benzamide
SMILES [?]:
CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)Nc3nc4ccccc4s3
InChi [?]:
InChI=1/C20H20N4O3S/c1-13-8-10-23(11-9-13)16-7-6-14(12-17(16)24(26)27)19(25)22-20-21-15-4-2-3-5-18(15)28-20/h2-7,12-13H,8-11H2,1H3,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,26,10,9,3,7,4,6,12,2,11,22,8,13,27,17,20,21,19,5,14,18,15,16,28/E:(8,9)(10,11)(26,27)/CRV:24.5/rA:28nCCCCNCCCCCCCCN+OO-CONCNCCCCCCS/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.37071 |
Area: | 602.296 |
Solvation: | -9.68669 |
Coulombic: | -43.8994 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.25 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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