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Chemical ID: 5938499
Chemical ID:
5938499
Name [?]:
2-bromo-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ccc(cc2)c3csc(n3)N4CCCC4)Br
InChi [?]:
InChI=1/C20H18BrN3OS/c21-17-6-2-1-5-16(17)19(25)22-15-9-7-14(8-10-15)18-13-26-20(23-18)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,23,24,6,3,12,14,11,15,22,25,17,13,10,5,4,16,7,19,26,9,20,21,8,18/E:(3,4)(7,8)(9,10)(11,12)/rA:26nCCCCCCCONCCCCCCCCSCNNCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;s16d19;s19;s21;s22;s23;s21s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6502 |
Area: | 586.366 |
Solvation: | -3.00895 |
Coulombic: | -35.5994 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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