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Chemical ID: 5984618

c1cc(cc(c1)Br)c2nnc(s2)NC(=O)C3CCCN3C(=O)NC4CCCCC4

Chemical ID:

5984618

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)Br)c2nnc(s2)NC(=O)C3CCCN3C(=O)NC4CCCCC4

InChi [?]:

InChI=1/C20H24BrN5O2S/c21-14-7-4-6-13(12-14)18-24-25-19(29-18)23-17(27)16-10-5-11-26(16)20(28)22-15-8-2-1-3-9-15/h4,6-7,12,15-16H,1-3,5,8-11H2,(H,22,28)(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:27,26,28,1,18,2,6,25,29,17,19,4,3,5,24,16,14,8,11,21,7,23,13,9,10,20,15,22,12/E:(2,3)(8,9)/rA:29cCCCCCCBrCNNCSNCOCCCCNCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄BrN₅O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9756
Area:	657.153
Solvation:	-4.45321
Coulombic:	-55.9942

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	478.407
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.65
LogP (Chemaxon):	3.63

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

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

Chemical Mix	Source	External ID	Descriptor	Value