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Chemical ID: 5984482

COc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)Nc4ccccc4

Chemical ID:

5984482

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)Nc4ccccc4

InChi [?]:

InChI=1/C21H21N5O3S/c1-29-16-11-9-14(10-12-16)19-24-25-20(30-19)23-18(27)17-8-5-13-26(17)21(28)22-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3,(H,22,28)(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,19,26,30,18,5,7,4,8,20,6,25,3,17,15,9,12,22,24,14,10,11,21,16,23,2,13/E:(3,4)(6,7)(9,10)(11,12)/rA:30cCOCCCCCCCNNCSNCOCCCCNCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s18;s19;s17s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3798
Area:	651.658
Solvation:	-5.91168
Coulombic:	-62.551

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.489
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.51
LogP (Chemaxon):	3.16

Name Annotations

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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