N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide

C12H18BrN3O2S — CID 126833040

IUPACN-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
SMILESCn1cc(NC(=O)CSCC2CCCCO2)c(Br)n1
InChIInChI=1S/C12H18BrN3O2S/c1-16-6-10(12(13)15-16)14-11(17)8-19-7-9-4-2-3-5-18-9/h6,9H,2-5,7-8H2,1H3,(H,14,17)
InChIKeyJGNLQVGEEPNCQA-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.42
Rot. Bonds5

About N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide

N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide (PubChem CID 126833040) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
PubChem CID126833040
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC NameN-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
SMILESCn1cc(NC(=O)CSCC2CCCCO2)c(Br)n1
InChIInChI=1S/C12H18BrN3O2S/c1-16-6-10(12(13)15-16)14-11(17)8-19-7-9-4-2-3-5-18-9/h6,9H,2-5,7-8H2,1H3,(H,14,17)
InChIKeyJGNLQVGEEPNCQA-UHFFFAOYSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 136557584
N-(1-ethyl-6-oxopyrimidin-5-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126832616
N-(2-methyl-5-oxo-1,2-oxazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126841566
N-[5-cyano-2-(methylamino)phenyl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 129486600
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(3-phenyl-2-pyridinyl)acetamide
CID 124615544
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
N-(3-cyano-5-ethylthiophen-2-yl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]acetamide
CID 124605923
2-[[(2S)-oxan-2-yl]methylsulfanyl]-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)acetamide
CID 124606152
N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
CID 119420081
N-(3-aminopropyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119407916
2-(oxan-2-ylmethylsulfanyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119513465

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide (CID 126833040) is N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide is Cn1cc(NC(=O)CSCC2CCCCO2)c(Br)n1.
What is the InChIKey of N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
The InChIKey is JGNLQVGEEPNCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-16-6-10(12(13)15-16)14-11(17)8-19-7-9-4-2-3-5-18-9/h6,9H,2-5,7-8H2,1H3,(H,14,17).
What are the key properties of N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide?
N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide has a molecular weight of 348.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-methylpyrazol-4-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 126833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).