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Chemical ID: 5984386

CC(C)c1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)Br

Chemical ID:

5984386

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)NC(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C23H24BrN5O2S/c1-14(2)15-7-11-18(12-8-15)25-23(31)29-13-3-4-19(29)20(30)26-22-28-27-21(32-22)16-5-9-17(24)10-6-16/h5-12,14,19H,3-4,13H2,1-2H3,(H,25,31)(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,3,15,16,27,31,5,9,28,30,6,8,14,2,4,26,29,7,17,18,24,21,11,32,10,20,23,22,13,19,12,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCCCCCCNCONCCCCCONCNNCSCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄BrN₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2693
Area:	716.365
Solvation:	-4.63986
Coulombic:	-56.4512

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	514.439
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.79
LogP (Chemaxon):	5.4

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