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Chemical ID: 7027025
Chemical ID:
7027025
Name [?]:
3-allyl-4-[4-[(4-benzyl-1-piperidyl)sulfonyl]phenyl]-N-phenyl-thiazol-2-imine
SMILES [?]:
C=CCn1c(csc1=Nc2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C30H31N3O2S2/c1-2-19-33-29(23-36-30(33)31-27-11-7-4-8-12-27)26-13-15-28(16-14-26)37(34,35)32-20-17-25(18-21-32)22-24-9-5-3-6-10-24/h2-16,23,25H,1,17-22H2
InChi Info:
AuxInfo=1/0/N:1,2,35,13,34,36,12,14,33,37,11,15,17,21,18,20,27,29,3,26,30,31,6,32,28,16,10,19,5,8,9,25,4,23,24,7,22/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(34,35)/CRV:37.6/rA:37nCCCNCCSCNCCCCCCCCCCCCSOONCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4s7;w8;s9;s10;d11;s12;d13;d10s14;s5;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s25;s26;s27;s28;s25s29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31N3O2S2 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4723 |
Area: | 748.231 |
Solvation: | -3.2335 |
Coulombic: | -26.1051 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 529.718 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.27 |
LogP (Chemaxon): | 7.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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