[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C18H27NO3S — CID 72933369

IUPAC[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2cc3c(s2)CCCC3)C[C@H]1C
InChIInChI=1S/C18H27NO3S/c1-13-12-19(9-7-18(13,21)8-10-22-2)17(20)16-11-14-5-3-4-6-15(14)23-16/h11,13,21H,3-10,12H2,1-2H3/t13-,18-/m1/s1
InChIKeyWCIACLZIOMCYOW-FZKQIMNGSA-N
MW337.49 g/mol
LogP2.88
Rot. Bonds4

About [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 72933369) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID72933369
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOCC[C@]1(O)CCN(C(=O)c2cc3c(s2)CCCC3)C[C@H]1C
InChIInChI=1S/C18H27NO3S/c1-13-12-19(9-7-18(13,21)8-10-22-2)17(20)16-11-14-5-3-4-6-15(14)23-16/h11,13,21H,3-10,12H2,1-2H3/t13-,18-/m1/s1
InChIKeyWCIACLZIOMCYOW-FZKQIMNGSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 72933369) is [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COCC[C@]1(O)CCN(C(=O)c2cc3c(s2)CCCC3)C[C@H]1C.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is WCIACLZIOMCYOW-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13-12-19(9-7-18(13,21)8-10-22-2)17(20)16-11-14-5-3-4-6-15(14)23-16/h11,13,21H,3-10,12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 337.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 72933369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).