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Chemical ID: 5983926

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cc(cc(c4)Cl)Cl

Chemical ID:

5983926

Name [?]:

1-(3,5-dichlorobenzoyl)-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cc(cc(c4)Cl)Cl

InChi [?]:

InChI=1/C21H18Cl2N4O2S/c1-12-4-6-13(7-5-12)19-25-26-21(30-19)24-18(28)17-3-2-8-27(17)20(29)14-9-15(22)11-16(23)10-14/h4-7,9-11,17H,2-3,8H2,1H3,(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,18,17,3,7,4,6,19,24,28,26,2,5,23,25,27,16,14,8,21,11,30,29,13,9,10,20,15,22,12/E:(4,5)(6,7)(9,10)(15,16)(22,23)/rA:30cCCCCCCCCNNCSNCOCCCCNCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈Cl₂N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5416
Area:	681.055
Solvation:	-4.48479
Coulombic:	-43.5312

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	461.365
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.78
LogP (Chemaxon):	4.51

Name Annotations

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

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