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Chemical ID: 5992535

COc1ccc(c(c1)OC)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

Chemical ID:

5992535

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

InChi [?]:

InChI=1/C22H22FN5O4S/c1-31-15-9-10-16(18(12-15)32-2)24-22(30)28-11-3-4-17(28)19(29)25-21-27-26-20(33-21)13-5-7-14(23)8-6-13/h5-10,12,17H,3-4,11H2,1-2H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,10,16,17,28,32,29,31,4,5,15,8,27,30,3,6,18,7,19,25,22,12,33,11,21,24,23,14,20,13,2,9,26/E:(5,6)(7,8)/rA:33cCOCCCCCCOCNCONCCCCCONCNNCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FN₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.8941
Area:	695.217
Solvation:	-7.48632
Coulombic:	-72.8029

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	471.506
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.58
LogP (Chemaxon):	3.05

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