Chemical ID: 5938499

c1ccc(c(c1)C(=O)Nc2ccc(cc2)c3csc(n3)N4CCCC4)Br
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

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