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Chemical ID: 3860854
Chemical ID:
3860854
Name [?]:
N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-phenethyl-pyridine-3-carboxamide
SMILES [?]:
COc1ccc(c(c1)c2csc(n2)N(CCc3ccccc3)C(=O)c4cccnc4)OC
InChi [?]:
InChI=1/C25H23N3O3S/c1-30-20-10-11-23(31-2)21(15-20)22-17-32-25(27-22)28(14-12-18-7-4-3-5-8-18)24(29)19-9-6-13-26-16-19/h3-11,13,15-17H,12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,20,19,21,27,18,22,26,4,5,16,28,15,8,30,10,17,25,3,7,9,6,23,12,29,13,14,24,2,31,11/E:(4,5)(7,8)/rA:32nCOCCCCCCCCSCNNCCCCCCCCCOCCCCNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s14;d23;s23;s25;d26;s27;d28;d25s29;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9158 |
Area: | 666.136 |
Solvation: | -5.73764 |
Coulombic: | -42.8484 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.535 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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