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Chemical ID: 5984584

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Br)NC(=O)Nc3ccccc3

Chemical ID:

5984584

Name [?]:

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)pentanamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Br)NC(=O)Nc3ccccc3

InChi [?]:

InChI=1/C21H22BrN5O2S/c1-3-13(2)17(24-20(29)23-16-10-5-4-6-11-16)18(28)25-21-27-26-19(30-21)14-8-7-9-15(22)12-14/h4-13,17H,3H2,1-2H3,(H2,23,24,29)(H,25,27,28)

InChi Info:

AuxInfo=1/1/N:1,4,2,28,27,29,16,15,17,26,30,19,3,14,18,25,5,6,12,22,9,20,24,21,8,11,10,7,23,13/E:(5,6)(10,11)/rA:30cCCCCCCONCNNCSCCCCCCBrNCONCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂BrN₅O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	13.4138
Area:	675.079
Solvation:	-3.46316
Coulombic:	-62.591

Bond Count [?]

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

Chemical Properties

Molecular Weight:	488.402
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.39
LogP (Chemaxon):	5.24

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