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Chemical ID: 5983914

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)Br

Chemical ID:

5983914

Name [?]:

1-(4-bromobenzoyl)-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)Br

InChi [?]:

InChI=1/C21H19BrN4O2S/c1-13-4-6-14(7-5-13)19-24-25-21(29-19)23-18(27)17-3-2-12-26(17)20(28)15-8-10-16(22)11-9-15/h4-11,17H,2-3,12H2,1H3,(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,17,3,7,4,6,24,28,25,27,19,2,5,23,26,16,14,8,21,11,29,13,9,10,20,15,22,12/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCNNCSNCOCCCCNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉BrN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5758
Area:	642.8
Solvation:	-4.49418
Coulombic:	-43.6493

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.371
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.34
LogP (Chemaxon):	4.27

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