4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one

C27H32N2O2S — CID 67851590

IUPAC4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCC(=O)c2cccs2)[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O2S/c1-31-25-15-6-5-12-22(25)20-28-23-13-7-17-29(27(23)21-10-3-2-4-11-21)18-8-14-24(30)26-16-9-19-32-26/h2-6,9-12,15-16,19,23,27-28H,7-8,13-14,17-18,20H2,1H3/t23-,27-/m0/s1
InChIKeyUWVYRJIDDVRFOW-HOFKKMOUSA-N
MW448.63 g/mol
LogP5.72
Rot. Bonds10

About 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one

4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 67851590) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID67851590
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCC(=O)c2cccs2)[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O2S/c1-31-25-15-6-5-12-22(25)20-28-23-13-7-17-29(27(23)21-10-3-2-4-11-21)18-8-14-24(30)26-16-9-19-32-26/h2-6,9-12,15-16,19,23,27-28H,7-8,13-14,17-18,20H2,1H3/t23-,27-/m0/s1
InChIKeyUWVYRJIDDVRFOW-HOFKKMOUSA-N
XLogP5.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
CID 57301973
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
CID 57096448
N-methyl-1-(4-oxo-4-thiophen-2-ylbutyl)piperidine-2-carboxamide
CID 62037244
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
2-(2-methoxyphenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220675
N-[2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9270265
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
4-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 43229376

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one (CID 67851590) is 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one is COc1ccccc1CN[C@H]1CCCN(CCCC(=O)c2cccs2)[C@H]1c1ccccc1.
What is the InChIKey of 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is UWVYRJIDDVRFOW-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-31-25-15-6-5-12-22(25)20-28-23-13-7-17-29(27(23)21-10-3-2-4-11-21)18-8-14-24(30)26-16-9-19-32-26/h2-6,9-12,15-16,19,23,27-28H,7-8,13-14,17-18,20H2,1H3/t23-,27-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one?
4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 448.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 67851590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).