N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide

C21H22BrClN2OS — CID 141313772

IUPACN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
SMILESBr.CC(C)(C)c1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccccc1
InChIInChI=1S/C21H21ClN2OS.BrH/c1-21(2,3)18-17(13-14-7-5-4-6-8-14)26-20(23-18)24-19(25)15-9-11-16(22)12-10-15;/h4-12H,13H2,1-3H3,(H,23,24,25);1H
InChIKeyYDRAPSSBSMKYBG-UHFFFAOYSA-N
MW465.84 g/mol
LogP6.51
Rot. Bonds4

About N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide

N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide (PubChem CID 141313772) has the molecular formula C21H22BrClN2OS and a molecular weight of 465.84 g/mol. Its IUPAC name is N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide.

Molecular Properties

Compound NameN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
PubChem CID141313772
Molecular FormulaC21H22BrClN2OS
Molecular Weight465.84 g/mol
Exact Mass464.03
IUPAC NameN-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
SMILESBr.CC(C)(C)c1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccccc1
InChIInChI=1S/C21H21ClN2OS.BrH/c1-21(2,3)18-17(13-14-7-5-4-6-8-14)26-20(23-18)24-19(25)15-9-11-16(22)12-10-15;/h4-12H,13H2,1-3H3,(H,23,24,25);1H
InChIKeyYDRAPSSBSMKYBG-UHFFFAOYSA-N
XLogP6.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.84
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71617410
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
CID 141313779
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)formamide
CID 174704044
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 57329835
N-benzyl-2-[(4-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 59369678
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide?
The IUPAC name of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide (CID 141313772) is N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide.
What is the SMILES notation for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide?
The canonical SMILES for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide is Br.CC(C)(C)c1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccccc1.
What is the InChIKey of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide?
The InChIKey is YDRAPSSBSMKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS.BrH/c1-21(2,3)18-17(13-14-7-5-4-6-8-14)26-20(23-18)24-19(25)15-9-11-16(22)12-10-15;/h4-12H,13H2,1-3H3,(H,23,24,25);1H.
What are the key properties of N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide?
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide has a molecular weight of 465.84 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide is sourced from PubChem (CID 141313772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).