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

C20H22FN3OS2 — CID 42606340

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc4sccc4s3)CC2)nc1
InChIInChI=1S/C20H22FN3OS2/c1-14-2-3-15(23-11-14)12-22-13-20(21)5-7-24(8-6-20)19(25)18-10-17-16(27-18)4-9-26-17/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyCDEMNZGJOJSDDX-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.40
Rot. Bonds5

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

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 42606340) 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[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID42606340
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[3,2-b]thiophen-5-ylmethanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3cc4sccc4s3)CC2)nc1
InChIInChI=1S/C20H22FN3OS2/c1-14-2-3-15(23-11-14)12-22-13-20(21)5-7-24(8-6-20)19(25)18-10-17-16(27-18)4-9-26-17/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyCDEMNZGJOJSDDX-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

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

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Related Compounds

Pyrrolopyridine, 13
CID 16719973
N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
CID 5236771
5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-5-thiophen-2-ylthiophene-2-carboxamide
CID 71462683
5-ethyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24819750
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[3,2-c]pyridine-6-carboxamide
CID 9841797
5-Pyridin-2-yl-1-pyridin-3-yl-3-thiophen-3-ylpyridin-2-one
CID 9945439
5-Pyridin-2-yl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 10267729
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11983345
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-thiophen-2-yl-methanone
CID 25265257

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone (CID 42606340) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3cc4sccc4s3)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is CDEMNZGJOJSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS2/c1-14-2-3-15(23-11-14)12-22-13-20(21)5-7-24(8-6-20)19(25)18-10-17-16(27-18)4-9-26-17/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[3,2-b]thiophen-5-ylmethanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-thieno[3,2-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[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 42606340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).