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Chemical ID: 5984620

c1ccc(cc1)CNC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Br

Chemical ID:

5984620

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CNC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)Br

InChi [?]:

InChI=1/C21H20BrN5O2S/c22-16-9-4-8-15(12-16)19-25-26-20(30-19)24-18(28)17-10-5-11-27(17)21(29)23-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,23,29)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,13,3,5,25,27,14,12,29,7,4,24,28,15,16,22,19,9,30,8,18,21,20,11,17,10,23/E:(2,3)(6,7)/rA:30cCCCCCCCNCONCCCCCONCNNCSCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;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:	C₂₁H₂₀BrN₅O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3795
Area:	678.466
Solvation:	-4.58211
Coulombic:	-57.2036

Bond Count [?]

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

Chemical Properties

Molecular Weight:	486.386
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	3.82

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