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Chemical ID: 7026911
Chemical ID:
7026911
Name [?]:
N-phenyl-4-[4-(1-piperidylsulfonyl)phenyl]-3-(3-pyridylmethyl)thiazol-2-imine
SMILES [?]:
c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)Cc5cccnc5
InChi [?]:
InChI=1/C26H26N4O2S2/c31-34(32,29-16-5-2-6-17-29)24-13-11-22(12-14-24)25-20-33-26(28-23-9-3-1-4-10-23)30(25)19-21-8-7-15-27-18-21/h1,3-4,7-15,18,20H,2,5-6,16-17,19H2
InChi Info:
AuxInfo=1/0/N:1,25,2,6,24,26,31,30,3,5,14,18,15,17,32,23,27,34,28,11,29,13,4,16,10,8,33,7,22,9,20,21,12,19/E:(3,4)(5,6)(9,10)(11,12)(13,14)(16,17)(31,32)/CRV:34.6/rA:34nCCCCCCNCNCCSCCCCCCSOONCCCCCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;s22;s23;s24;s25;s22s26;s9;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O2S2 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7523 |
Area: | 662.054 |
Solvation: | -3.79906 |
Coulombic: | -26.9827 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 490.642 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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