[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate

C26H36N2O3S — CID 14494480

IUPAC[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-20(2)24(29)28(22-9-6-5-7-10-22)26(19-31-25(30)21(3)4)13-16-27(17-14-26)15-12-23-11-8-18-32-23/h5-11,18,20-21H,12-17,19H2,1-4H3
InChIKeyVRPQDRSWGVFSDR-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.01
Rot. Bonds9

About [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate

[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate (PubChem CID 14494480) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate
PubChem CID14494480
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-20(2)24(29)28(22-9-6-5-7-10-22)26(19-31-25(30)21(3)4)13-16-27(17-14-26)15-12-23-11-8-18-32-23/h5-11,18,20-21H,12-17,19H2,1-4H3
InChIKeyVRPQDRSWGVFSDR-UHFFFAOYSA-N
XLogP5.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate (CID 14494480) is [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2cccs2)CC1.
What is the InChIKey of [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
The InChIKey is VRPQDRSWGVFSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-20(2)24(29)28(22-9-6-5-7-10-22)26(19-31-25(30)21(3)4)13-16-27(17-14-26)15-12-23-11-8-18-32-23/h5-11,18,20-21H,12-17,19H2,1-4H3.
What are the key properties of [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate?
[4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate has a molecular weight of 456.65 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2-methylpropanoyl)anilino]-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 14494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).