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Chemical ID: 5995412

Cc1ccc(c(c1)C)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)OC

Chemical ID:

5995412

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H25N5O3S/c1-14-6-11-18(15(2)13-14)24-23(30)28-12-4-5-19(28)20(29)25-22-27-26-21(32-22)16-7-9-17(31-3)10-8-16/h6-11,13,19H,4-5,12H2,1-3H3,(H,24,30)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,8,32,14,15,3,26,30,27,29,4,13,7,2,6,25,28,5,16,17,23,20,10,9,19,22,21,12,18,11,31,24/E:(7,8)(9,10)/rA:32cCCCCCCCCNCONCCCCCONCNNCSCCCCCCOC/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;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4474
Area:	694.876
Solvation:	-5.92451
Coulombic:	-62.2105

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	451.543
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.17
LogP (Chemaxon):	3.44

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

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

Chemical Mix	Source	External ID	Descriptor	Value