1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

C12H19N3OS — CID 70723520

IUPAC1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C12H19N3OS/c1-17-8-4-11(16)15-7-2-3-10(9-15)12-13-5-6-14-12/h5-6,10H,2-4,7-9H2,1H3,(H,13,14)
InChIKeyHQFYFOOIPQMYEI-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 70723520) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID70723520
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C12H19N3OS/c1-17-8-4-11(16)15-7-2-3-10(9-15)12-13-5-6-14-12/h5-6,10H,2-4,7-9H2,1H3,(H,13,14)
InChIKeyHQFYFOOIPQMYEI-UHFFFAOYSA-N
XLogP1.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 70723520) is 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is HQFYFOOIPQMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-8-4-11(16)15-7-2-3-10(9-15)12-13-5-6-14-12/h5-6,10H,2-4,7-9H2,1H3,(H,13,14).
What are the key properties of 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 253.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 70723520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).