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Chemical ID: 5984399

Cc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)C

Chemical ID:

5984399

Name [?]:

N'-[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]-N-(p-tolyl)pyrrolidine-1,2-dicarboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)C

InChi [?]:

InChI=1/C22H23N5O2S/c1-14-8-10-17(11-9-14)23-22(29)27-12-4-7-18(27)19(28)24-21-26-25-20(30-21)16-6-3-5-15(2)13-16/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,29)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,30,26,13,27,25,14,3,7,4,6,12,29,2,28,24,5,15,16,22,19,9,8,18,21,20,11,17,10,23/E:(8,9)(10,11)/rA:30cCCCCCCCNCONCCCCCONCNNCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8134
Area:	660.881
Solvation:	-4.70868
Coulombic:	-55.8738

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.517
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.47
LogP (Chemaxon):	4.35

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