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

C20H24N2O2S — CID 72876539

IUPAC[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(C2(O)CCN(C(=O)c3cc4c(s3)CCCC4)CC2)nc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-7-18(21-13-14)20(24)8-10-22(11-9-20)19(23)17-12-15-4-2-3-5-16(15)25-17/h6-7,12-13,24H,2-5,8-11H2,1H3
InChIKeyVILSIEOSHLAQKX-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.45
Rot. Bonds2

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

[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 72876539) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID72876539
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc(C2(O)CCN(C(=O)c3cc4c(s3)CCCC4)CC2)nc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-7-18(21-13-14)20(24)8-10-22(11-9-20)19(23)17-12-15-4-2-3-5-16(15)25-17/h6-7,12-13,24H,2-5,8-11H2,1H3
InChIKeyVILSIEOSHLAQKX-UHFFFAOYSA-N
XLogP3.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 72876539) is [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1ccc(C2(O)CCN(C(=O)c3cc4c(s3)CCCC4)CC2)nc1.
What is the InChIKey of [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is VILSIEOSHLAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-6-7-18(21-13-14)20(24)8-10-22(11-9-20)19(23)17-12-15-4-2-3-5-16(15)25-17/h6-7,12-13,24H,2-5,8-11H2,1H3.
What are the key properties of [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 356.49 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 72876539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).