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Chemical ID: 5992536

Cc1cccc(c1NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F)C

Chemical ID:

5992536

Name [?]:

N-(2,6-dimethylphenyl)-N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-1,2-dicarboxamide

SMILES [?]:

Cc1cccc(c1NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F)C

InChi [?]:

InChI=1/C22H22FN5O2S/c1-13-5-3-6-14(2)18(13)24-22(30)28-12-4-7-17(28)19(29)25-21-27-26-20(31-21)15-8-10-16(23)11-9-15/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,31,4,13,3,5,14,25,29,26,28,12,2,6,24,27,15,7,16,22,19,9,30,8,18,21,20,11,17,10,23/E:(1,2)(5,6)(8,9)(10,11)(13,14)/rA:31cCCCCCCCNCONCCCCCONCNNCSCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6769
Area:	651.033
Solvation:	-5.59892
Coulombic:	-58.7771

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.507
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.2
LogP (Chemaxon):	3.19

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

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Chemical Mix	Source	External ID	Descriptor	Value