2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide

C17H25BrN4O2S — CID 165431697

IUPAC2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
SMILESCSc1ncc(Br)c(N2CCC(CC(=O)NC3CCOCC3)CC2)n1
InChIInChI=1S/C17H25BrN4O2S/c1-25-17-19-11-14(18)16(21-17)22-6-2-12(3-7-22)10-15(23)20-13-4-8-24-9-5-13/h11-13H,2-10H2,1H3,(H,20,23)
InChIKeyHXNBUYHBKHKQMP-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.86
Rot. Bonds5

About 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide

2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide (PubChem CID 165431697) has the molecular formula C17H25BrN4O2S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
PubChem CID165431697
Molecular FormulaC17H25BrN4O2S
Molecular Weight429.38 g/mol
Exact Mass428.09
IUPAC Name2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
SMILESCSc1ncc(Br)c(N2CCC(CC(=O)NC3CCOCC3)CC2)n1
InChIInChI=1S/C17H25BrN4O2S/c1-25-17-19-11-14(18)16(21-17)22-6-2-12(3-7-22)10-15(23)20-13-4-8-24-9-5-13/h11-13H,2-10H2,1H3,(H,20,23)
InChIKeyHXNBUYHBKHKQMP-UHFFFAOYSA-N
XLogP2.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993187
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431724
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163345409
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431381
N-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 175649792
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172893574
2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431902
4-[[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603383
2-[1-(4-methylsulfonylphenyl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432011
5-bromo-4-[4-[(3-methylpyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-methylsulfanylpyrimidine
CID 165435366
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154583443

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide (CID 165431697) is 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide is CSc1ncc(Br)c(N2CCC(CC(=O)NC3CCOCC3)CC2)n1.
What is the InChIKey of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is HXNBUYHBKHKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S/c1-25-17-19-11-14(18)16(21-17)22-6-2-12(3-7-22)10-15(23)20-13-4-8-24-9-5-13/h11-13H,2-10H2,1H3,(H,20,23).
What are the key properties of 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide?
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 429.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 165431697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).