1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one

C18H27NO3S — CID 72912565

IUPAC1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccsc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H27NO3S/c1-14-12-19(17(20)3-2-15-6-11-23-13-15)8-7-18(14,21)16-4-9-22-10-5-16/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3/t14-,18+/m1/s1
InChIKeyMFNRDSPXRPULQW-KDOFPFPSSA-N
MW337.49 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72912565) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72912565
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccsc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H27NO3S/c1-14-12-19(17(20)3-2-15-6-11-23-13-15)8-7-18(14,21)16-4-9-22-10-5-16/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3/t14-,18+/m1/s1
InChIKeyMFNRDSPXRPULQW-KDOFPFPSSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72864225
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72921999
2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 156605299
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72918461
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
CID 135102233
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
(3S)-1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 119173609
N-ethyl-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-sulfonamide
CID 75440596

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72912565) is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one is C[C@@H]1CN(C(=O)CCc2ccsc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is MFNRDSPXRPULQW-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14-12-19(17(20)3-2-15-6-11-23-13-15)8-7-18(14,21)16-4-9-22-10-5-16/h6,11,13-14,16,21H,2-5,7-10,12H2,1H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72912565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).