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Chemical ID: 5926494

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Br)C(=O)c3ccccc3

Chemical ID:

5926494

Name [?]:

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

SMILES [?]:

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Br)C(=O)c3ccccc3

InChi [?]:

InChI=1/C22H23BrN4O2S/c1-3-15(2)27(21(29)17-7-5-4-6-8-17)14-13-19(28)24-22-26-25-20(30-22)16-9-11-18(23)12-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,4,2,28,27,29,26,30,17,21,18,20,7,6,3,16,25,19,8,14,23,11,22,10,13,12,5,9,24,15/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCCCNCCCONCNNCSCCCCCCBrCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃BrN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0836
Area:	678.039
Solvation:	-3.86739
Coulombic:	-44.3051

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.414
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.69
LogP (Chemaxon):	4.69

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

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

Chemical Mix	Source	External ID	Descriptor	Value