[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride

C27H30ClNO3S — CID 46231051

IUPAC[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride
SMILESCN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl
InChIInChI=1S/C27H29NO3S.ClH/c1-28-22(18-24(29)20-10-4-2-5-11-20)14-8-15-23(28)19-25(21-12-6-3-7-13-21)31-27(30)26-16-9-17-32-26;/h2-7,9-13,16-17,22-23,25H,8,14-15,18-19H2,1H3;1H/t22-,23+,25+;/m1./s1
InChIKeyNQAZZNVCZFOCRS-WZADYDTGSA-N
MW484.06 g/mol
LogP6.58
Rot. Bonds8

About [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride

[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride (PubChem CID 46231051) has the molecular formula C27H30ClNO3S and a molecular weight of 484.06 g/mol. Its IUPAC name is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride
PubChem CID46231051
Molecular FormulaC27H30ClNO3S
Molecular Weight484.06 g/mol
Exact Mass483.16
IUPAC Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride
SMILESCN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl
InChIInChI=1S/C27H29NO3S.ClH/c1-28-22(18-24(29)20-10-4-2-5-11-20)14-8-15-23(28)19-25(21-12-6-3-7-13-21)31-27(30)26-16-9-17-32-26;/h2-7,9-13,16-17,22-23,25H,8,14-15,18-19H2,1H3;1H/t22-,23+,25+;/m1./s1
InChIKeyNQAZZNVCZFOCRS-WZADYDTGSA-N
XLogP6.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride?
The IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride (CID 46231051) is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride is CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl.
What is the InChIKey of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride?
The InChIKey is NQAZZNVCZFOCRS-WZADYDTGSA-N. The full InChI is InChI=1S/C27H29NO3S.ClH/c1-28-22(18-24(29)20-10-4-2-5-11-20)14-8-15-23(28)19-25(21-12-6-3-7-13-21)31-27(30)26-16-9-17-32-26;/h2-7,9-13,16-17,22-23,25H,8,14-15,18-19H2,1H3;1H/t22-,23+,25+;/m1./s1.
What are the key properties of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride?
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride has a molecular weight of 484.06 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 46231051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).