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

C20H22FN3OS2 — CID 42606455

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccsc4s3)CC2)nc1
InChIInChI=1S/C20H22FN3OS2/c1-14-2-3-16(23-11-14)12-22-13-20(21)5-7-24(8-6-20)18(25)17-10-15-4-9-26-19(15)27-17/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyFSBIKRUOLRGEQW-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.40
Rot. Bonds5

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

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone (PubChem CID 42606455) has the molecular formula C20H22FN3OS2 and a molecular weight of 403.55 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone
PubChem CID42606455
Molecular FormulaC20H22FN3OS2
Molecular Weight403.55 g/mol
Exact Mass403.12
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccsc4s3)CC2)nc1
InChIInChI=1S/C20H22FN3OS2/c1-14-2-3-16(23-11-14)12-22-13-20(21)5-7-24(8-6-20)18(25)17-10-15-4-9-26-19(15)27-17/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyFSBIKRUOLRGEQW-UHFFFAOYSA-N
XLogP4.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.40
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]-thieno[2,3-b]thiophen-5-ylmethanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone (CID 42606455) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4ccsc4s3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone?
The InChIKey is FSBIKRUOLRGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS2/c1-14-2-3-16(23-11-14)12-22-13-20(21)5-7-24(8-6-20)18(25)17-10-15-4-9-26-19(15)27-17/h2-4,9-11,22H,5-8,12-13H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[2,3-b]thiophen-5-ylmethanone has a molecular weight of 403.55 g/mol, XLogP of 4.40, 5 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]-thieno[2,3-b]thiophen-5-ylmethanone is sourced from PubChem (CID 42606455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).