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

C22H24FN3OS2 — CID 42606219

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4cccs4)s3)CC2)nc1
InChIInChI=1S/C22H24FN3OS2/c1-16-4-5-17(25-13-16)14-24-15-22(23)8-10-26(11-9-22)21(27)20-7-6-19(29-20)18-3-2-12-28-18/h2-7,12-13,24H,8-11,14-15H2,1H3
InChIKeyZJNMJFSCDVMFJE-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.91
Rot. Bonds6

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

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone (PubChem CID 42606219) has the molecular formula C22H24FN3OS2 and a molecular weight of 429.59 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone
PubChem CID42606219
Molecular FormulaC22H24FN3OS2
Molecular Weight429.59 g/mol
Exact Mass429.13
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4cccs4)s3)CC2)nc1
InChIInChI=1S/C22H24FN3OS2/c1-16-4-5-17(25-13-16)14-24-15-22(23)8-10-26(11-9-22)21(27)20-7-6-19(29-20)18-3-2-12-28-18/h2-7,12-13,24H,8-11,14-15H2,1H3
InChIKeyZJNMJFSCDVMFJE-UHFFFAOYSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(5-thiophen-2-ylthiophen-2-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone (CID 42606219) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4cccs4)s3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone?
The InChIKey is ZJNMJFSCDVMFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS2/c1-16-4-5-17(25-13-16)14-24-15-22(23)8-10-26(11-9-22)21(27)20-7-6-19(29-20)18-3-2-12-28-18/h2-7,12-13,24H,8-11,14-15H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone has a molecular weight of 429.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 42606219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).