Chemical ID: 5913990

CCCN(CC(=O)Nc1nc(cs1)c2ccccc2)C(=O)c3cc(cc(c3)F)F
Chemical ID:
5913990
Name [?]:
3,5-difluoro-N-[(4-phenylthiazol-2-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)c2ccccc2)C(=O)c3cc(cc(c3)F)F
InChi [?]:
InChI=1/C21H19F2N3O2S/c1-2-8-26(20(28)15-9-16(22)11-17(23)10-15)12-19(27)25-21-24-18(13-29-21)14-6-4-3-5-7-14/h3-7,9-11,13H,2,8,12H2,1H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,3,23,27,25,5,12,14,22,24,26,11,6,20,9,29,28,10,8,4,7,21,13/E:(4,5)(6,7)(9,10)(16,17)(22,23)/rA:29nCCCNCCONCNCCSCCCCCCCOCCCCCCFF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s4;d20;s20;s22;d23;s24;d25;d22s26;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19F2N3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.83011
Area:616.673
Solvation:-5.58671
Coulombic:-50.2451
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:415.457
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.25
LogP (Chemaxon):4.71

Name Annotations

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Descriptor Annotations

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