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Chemical ID: 3862323
Chemical ID:
3862323
Name [?]:
N-butyl-N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-pyridine-3-carboxamide
SMILES [?]:
CCCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)c3cccnc3
InChi [?]:
InChI=1/C21H23N3O3S/c1-4-5-11-24(20(25)15-7-6-10-22-13-15)21-23-18(14-28-21)17-12-16(26-2)8-9-19(17)27-3/h6-10,12-14H,4-5,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,2,3,25,24,14,15,26,4,12,28,9,23,13,11,8,16,21,6,27,7,5,22,19,17,10/rA:28nCCCCNCNCCSCCCCCCOCOCCOCCCCNC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s16;s17;s13;s19;s5;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80402 |
Area: | 609.414 |
Solvation: | -6.43133 |
Coulombic: | -40.6444 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 397.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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