[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone

C18H22FN3OS — CID 42606222

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccsc3)CC2)nc1
InChIInChI=1S/C18H22FN3OS/c1-14-2-3-16(21-10-14)11-20-13-18(19)5-7-22(8-6-18)17(23)15-4-9-24-12-15/h2-4,9-10,12,20H,5-8,11,13H2,1H3
InChIKeyIMDYEMPKOYETKV-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.19
Rot. Bonds5

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 42606222) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID42606222
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccsc3)CC2)nc1
InChIInChI=1S/C18H22FN3OS/c1-14-2-3-16(21-10-14)11-20-13-18(19)5-7-22(8-6-18)17(23)15-4-9-24-12-15/h2-4,9-10,12,20H,5-8,11,13H2,1H3
InChIKeyIMDYEMPKOYETKV-UHFFFAOYSA-N
XLogP3.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 42606222) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccsc3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is IMDYEMPKOYETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-14-2-3-16(21-10-14)11-20-13-18(19)5-7-22(8-6-18)17(23)15-4-9-24-12-15/h2-4,9-10,12,20H,5-8,11,13H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 347.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 42606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).