1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one

C16H24N2OS — CID 134795587

IUPAC1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H24N2OS/c19-16-4-2-1-3-8-18(16)15-5-9-17(10-6-15)12-14-7-11-20-13-14/h7,11,13,15H,1-6,8-10,12H2
InChIKeyJHCBYLGGKWHUSX-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.12
Rot. Bonds3

About 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one

1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one (PubChem CID 134795587) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one
PubChem CID134795587
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H24N2OS/c19-16-4-2-1-3-8-18(16)15-5-9-17(10-6-15)12-14-7-11-20-13-14/h7,11,13,15H,1-6,8-10,12H2
InChIKeyJHCBYLGGKWHUSX-UHFFFAOYSA-N
XLogP3.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one (CID 134795587) is 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one is O=C1CCCCCN1C1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one?
The InChIKey is JHCBYLGGKWHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16-4-2-1-3-8-18(16)15-5-9-17(10-6-15)12-14-7-11-20-13-14/h7,11,13,15H,1-6,8-10,12H2.
What are the key properties of 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one?
1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one has a molecular weight of 292.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 134795587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).