(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C20H23BrFN3O3S — CID 42606458

IUPAC(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sc(Br)c4c3OCCO4)CC2)nc1
InChIInChI=1S/C20H23BrFN3O3S/c1-13-2-3-14(24-10-13)11-23-12-20(22)4-6-25(7-5-20)19(26)17-15-16(18(21)29-17)28-9-8-27-15/h2-3,10,23H,4-9,11-12H2,1H3
InChIKeyLTEZDPLUBLEGQQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.72
Rot. Bonds5

About (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 42606458) has the molecular formula C20H23BrFN3O3S and a molecular weight of 484.39 g/mol. Its IUPAC name is (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID42606458
Molecular FormulaC20H23BrFN3O3S
Molecular Weight484.39 g/mol
Exact Mass483.06
IUPAC Name(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3sc(Br)c4c3OCCO4)CC2)nc1
InChIInChI=1S/C20H23BrFN3O3S/c1-13-2-3-14(24-10-13)11-23-12-20(22)4-6-25(7-5-20)19(26)17-15-16(18(21)29-17)28-9-8-27-15/h2-3,10,23H,4-9,11-12H2,1H3
InChIKeyLTEZDPLUBLEGQQ-UHFFFAOYSA-N
XLogP3.72
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 42606458) is (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3sc(Br)c4c3OCCO4)CC2)nc1.
What is the InChIKey of (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is LTEZDPLUBLEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3S/c1-13-2-3-14(24-10-13)11-23-12-20(22)4-6-25(7-5-20)19(26)17-15-16(18(21)29-17)28-9-8-27-15/h2-3,10,23H,4-9,11-12H2,1H3.
What are the key properties of (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 484.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 42606458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).