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Chemical ID: 5992547

Cc1ccc(cc1Cl)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

Chemical ID:

5992547

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H19ClFN5O2S/c1-12-4-9-15(11-16(12)22)24-21(30)28-10-2-3-17(28)18(29)25-20-27-26-19(31-20)13-5-7-14(23)8-6-13/h4-9,11,17H,2-3,10H2,1H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,14,15,3,26,30,27,29,4,13,6,2,25,28,5,7,16,17,23,20,10,8,31,9,19,22,21,12,18,11,24/E:(5,6)(7,8)/rA:31cCCCCCCCClNCONCCCCCONCNNCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;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:	C₂₁H₁₉ClFN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4278
Area:	676.152
Solvation:	-5.47596
Coulombic:	-59.1166

Bond Count [?]

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

Chemical Properties

Molecular Weight:	459.925
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.6
LogP (Chemaxon):	4.54

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