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Chemical ID: 5992497

Cc1ccc(c(c1)C)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Cl

Chemical ID:

5992497

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C22H22ClN5O2S/c1-13-8-9-17(14(2)11-13)24-22(30)28-10-4-7-18(28)19(29)25-21-27-26-20(31-21)15-5-3-6-16(23)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,8,27,14,26,28,15,3,4,13,7,30,2,6,25,29,5,16,17,23,20,10,31,9,19,22,21,12,18,11,24/rA:31cCCCCCCCCNCONCCCCCONCNNCSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₅O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6474
Area:	691.592
Solvation:	-4.6424
Coulombic:	-56.0278

Bond Count [?]

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

Chemical Properties

Molecular Weight:	455.961
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.88
LogP (Chemaxon):	4.21

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