ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5992826

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4ccccc4Br

Chemical ID:

5992826

Name [?]:

N-[1-[(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)carbamoyl]-2-methyl-butyl]-2-bromo-benzamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3)NC(=O)c4ccccc4Br

InChi [?]:

InChI=1/C22H21BrN4O4S/c1-3-12(2)18(24-19(28)14-6-4-5-7-15(14)23)20(29)25-22-27-26-21(32-22)13-8-9-16-17(10-13)31-11-30-16/h4-10,12,18H,3,11H2,1-2H3,(H,24,28)(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,2,28,29,27,30,15,16,19,21,3,14,26,31,17,18,5,24,6,12,9,32,23,8,11,10,25,7,22,20,13/rA:32cCCCCCCONCNNCSCCCCCCOCONCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s5;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁BrN₄O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.1154
Area:	683.738
Solvation:	-4.978
Coulombic:	-64.8806

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.397
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.66
LogP (Chemaxon):	4.52

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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