[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate

C27H29NO3S — CID 75180091

IUPAC[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(OC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C27H29NO3S/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
InChIKeyZOSWTNNYZMNHNS-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.16
Rot. Bonds8

About [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate

[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate (PubChem CID 75180091) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
PubChem CID75180091
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate
SMILESCN1C(CC(=O)c2ccccc2)CCCC1CC(OC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C27H29NO3S/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
InChIKeyZOSWTNNYZMNHNS-UHFFFAOYSA-N
XLogP6.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate (CID 75180091) is [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate is CN1C(CC(=O)c2ccccc2)CCCC1CC(OC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate?
The InChIKey is ZOSWTNNYZMNHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/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.
What are the key properties of [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate?
[2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethyl] thiophene-2-carboxylate is sourced from PubChem (CID 75180091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).