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Chemical ID: 5983764

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)F)Br

Chemical ID:

5983764

Name [?]:

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorobenzoyl)-pyrrolidine-2-carboxamide

SMILES [?]:

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)F)Br

InChi [?]:

InChI=1/C20H16BrFN4O2S/c21-14-7-3-12(4-8-14)18-24-25-20(29-18)23-17(27)16-2-1-11-26(16)19(28)13-5-9-15(22)10-6-13/h3-10,16H,1-2,11H2,(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:17,16,1,5,23,27,2,4,24,26,18,6,22,3,25,15,13,7,20,10,29,28,12,8,9,19,14,21,11/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCNNCSNCOCCCCNCOCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆BrFN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3838
Area:	630.361
Solvation:	-5.37519
Coulombic:	-46.6047

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.335
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.06
LogP (Chemaxon):	3.94

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value