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Chemical ID: 6009533
Chemical ID:
6009533
Name [?]:
N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]-N-(3-morpholinopropyl)-3-(trifluoromethyl)benzamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)CN(CCCN2CCOCC2)C(=O)c3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C22H27F3N4O3S/c1-15-16(2)33-21(26-15)27-19(30)14-29(8-4-7-28-9-11-32-12-10-28)20(31)17-5-3-6-18(13-17)22(23,24)25/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,33,25,13,24,26,14,12,16,20,17,19,28,10,2,3,23,27,8,21,5,29,30,31,32,6,7,15,11,9,22,18,4/E:(9,10)(11,12)(23,24,25)/rA:33nCCCSCNNCOCNCCCNCCOCCCOCCCCCCCFFFC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27F3N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9934 |
Area: | 701.586 |
Solvation: | -6.54629 |
Coulombic: | -73.2676 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.536 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.27 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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