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Chemical ID: 5926891

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3cccc(c3)Br

Chemical ID:

5926891

Name [?]:

3-bromo-N-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Cl)C(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C22H22BrClN4O2S/c1-3-14(2)28(21(30)16-5-4-6-17(23)13-16)12-11-19(29)25-22-27-26-20(31-22)15-7-9-18(24)10-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,2,27,26,28,17,21,18,20,7,6,30,3,16,25,29,19,8,14,23,11,31,22,10,13,12,5,9,24,15/E:(7,8)(9,10)/rA:31cCCCCNCCCONCNNCSCCCCCCClCOCCCCCCBr/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂BrClN₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9604
Area:	715.276
Solvation:	-3.92148
Coulombic:	-44.153

Bond Count [?]

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

Chemical Properties

Molecular Weight:	521.859
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.31
LogP (Chemaxon):	5.2

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