[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C22H28FN3OS — CID 42606457

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3scc4c3CCCC4)CC2)nc1
InChIInChI=1S/C22H28FN3OS/c1-16-6-7-18(25-12-16)13-24-15-22(23)8-10-26(11-9-22)21(27)20-19-5-3-2-4-17(19)14-28-20/h6-7,12,14,24H,2-5,8-11,13,15H2,1H3
InChIKeyZCUHXGWCTFAAEK-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.06
Rot. Bonds5

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 42606457) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
PubChem CID42606457
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3scc4c3CCCC4)CC2)nc1
InChIInChI=1S/C22H28FN3OS/c1-16-6-7-18(25-12-16)13-24-15-22(23)8-10-26(11-9-22)21(27)20-19-5-3-2-4-17(19)14-28-20/h6-7,12,14,24H,2-5,8-11,13,15H2,1H3
InChIKeyZCUHXGWCTFAAEK-UHFFFAOYSA-N
XLogP4.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.06
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]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 42606457) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3scc4c3CCCC4)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The InChIKey is ZCUHXGWCTFAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-16-6-7-18(25-12-16)13-24-15-22(23)8-10-26(11-9-22)21(27)20-19-5-3-2-4-17(19)14-28-20/h6-7,12,14,24H,2-5,8-11,13,15H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 401.55 g/mol, XLogP of 4.06, 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]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 42606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).