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Chemical ID: 5992543

COc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

Chemical ID:

5992543

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H20FN5O3S/c1-30-16-10-8-15(9-11-16)23-21(29)27-12-2-3-17(27)18(28)24-20-26-25-19(31-20)13-4-6-14(22)7-5-13/h4-11,17H,2-3,12H2,1H3,(H,23,29)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,14,15,26,30,27,29,5,7,4,8,13,25,28,6,3,16,17,23,20,10,31,9,19,22,21,12,18,11,2,24/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCOCCCCCCNCONCCCCCONCNNCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀FN₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.65863
Area:	660.07
Solvation:	-6.84312
Coulombic:	-65.2919

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.48
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.67
LogP (Chemaxon):	3.3

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