2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C15H13BrF2N4O2S — CID 19525630

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1Br
InChIInChI=1S/C15H13BrF2N4O2S/c1-7-13(16)8(2)22(21-7)6-12(23)20-15-19-10-4-3-9(24-14(17)18)5-11(10)25-15/h3-5,14H,6H2,1-2H3,(H,19,20,23)
InChIKeyXEQPFGAXIPZDCR-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.11
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 19525630) has the molecular formula C15H13BrF2N4O2S and a molecular weight of 431.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID19525630
Molecular FormulaC15H13BrF2N4O2S
Molecular Weight431.26 g/mol
Exact Mass429.99
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1Br
InChIInChI=1S/C15H13BrF2N4O2S/c1-7-13(16)8(2)22(21-7)6-12(23)20-15-19-10-4-3-9(24-14(17)18)5-11(10)25-15/h3-5,14H,6H2,1-2H3,(H,19,20,23)
InChIKeyXEQPFGAXIPZDCR-UHFFFAOYSA-N
XLogP4.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5302441
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943425
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19523374
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534835
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 19584138

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 19525630) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is Cc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is XEQPFGAXIPZDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N4O2S/c1-7-13(16)8(2)22(21-7)6-12(23)20-15-19-10-4-3-9(24-14(17)18)5-11(10)25-15/h3-5,14H,6H2,1-2H3,(H,19,20,23).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 431.26 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 19525630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).