2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide

C23H21BrN4OS — CID 134014073

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C23H21BrN4OS/c1-15-21(16(2)28(27-15)20-9-4-3-5-10-20)13-25-22(29)12-19-14-30-23(26-19)17-7-6-8-18(24)11-17/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyWVEOIUXRMKDFIS-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide (PubChem CID 134014073) has the molecular formula C23H21BrN4OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
PubChem CID134014073
Molecular FormulaC23H21BrN4OS
Molecular Weight481.42 g/mol
Exact Mass480.06
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C23H21BrN4OS/c1-15-21(16(2)28(27-15)20-9-4-3-5-10-20)13-25-22(29)12-19-14-30-23(26-19)17-7-6-8-18(24)11-17/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChIKeyWVEOIUXRMKDFIS-UHFFFAOYSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 134014092
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 56902393
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 134013955
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide (CID 134014073) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is WVEOIUXRMKDFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4OS/c1-15-21(16(2)28(27-15)20-9-4-3-5-10-20)13-25-22(29)12-19-14-30-23(26-19)17-7-6-8-18(24)11-17/h3-11,14H,12-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 481.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 134014073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).