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Chemical ID: 5984483

Cc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)OC

Chemical ID:

5984483

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C22H23N5O3S/c1-14-5-9-16(10-6-14)23-22(29)27-13-3-4-18(27)19(28)24-21-26-25-20(31-21)15-7-11-17(30-2)12-8-15/h5-12,18H,3-4,13H2,1-2H3,(H,23,29)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,31,13,14,3,7,25,29,4,6,26,28,12,2,24,5,27,15,16,22,19,9,8,18,21,20,11,17,10,30,23/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCCCCNCONCCCCCONCNNCSCCCCCCOC/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;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8856
Area:	676.737
Solvation:	-6.03283
Coulombic:	-62.214

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.516
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.94
LogP (Chemaxon):	3.63

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