[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C19H29NO3S — CID 72854489

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C19H29NO3S/c1-13(2)17-10-15(12-24-17)18(21)20-7-6-19(22,14(3)11-20)16-4-8-23-9-5-16/h10,12-14,16,22H,4-9,11H2,1-3H3/t14-,19+/m1/s1
InChIKeyDLZCHORFJIFYQL-KUHUBIRLSA-N
MW351.51 g/mol
LogP3.51
Rot. Bonds3

About [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 72854489) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID72854489
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1
InChIInChI=1S/C19H29NO3S/c1-13(2)17-10-15(12-24-17)18(21)20-7-6-19(22,14(3)11-20)16-4-8-23-9-5-16/h10,12-14,16,22H,4-9,11H2,1-3H3/t14-,19+/m1/s1
InChIKeyDLZCHORFJIFYQL-KUHUBIRLSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.51
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-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 72854489) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is CC(C)c1cc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)cs1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is DLZCHORFJIFYQL-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-13(2)17-10-15(12-24-17)18(21)20-7-6-19(22,14(3)11-20)16-4-8-23-9-5-16/h10,12-14,16,22H,4-9,11H2,1-3H3/t14-,19+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 351.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 72854489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).