[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate

C26H36N2O3S — CID 14494478

IUPAC[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-3-9-24(29)28(22-11-6-5-7-12-22)26(21-31-25(30)10-4-2)15-18-27(19-16-26)17-14-23-13-8-20-32-23/h5-8,11-13,20H,3-4,9-10,14-19,21H2,1-2H3
InChIKeyMUJQRZSLPIIITG-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.30
Rot. Bonds11

About [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate

[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate (PubChem CID 14494478) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate.

Molecular Properties

Compound Name[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate
PubChem CID14494478
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate
SMILESCCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-3-9-24(29)28(22-11-6-5-7-12-22)26(21-31-25(30)10-4-2)15-18-27(19-16-26)17-14-23-13-8-20-32-23/h5-8,11-13,20H,3-4,9-10,14-19,21H2,1-2H3
InChIKeyMUJQRZSLPIIITG-UHFFFAOYSA-N
XLogP5.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate?
The IUPAC name of [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate (CID 14494478) is [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate.
What is the SMILES notation for [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate?
The canonical SMILES for [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate is CCCC(=O)OCC1(N(C(=O)CCC)c2ccccc2)CCN(CCc2cccs2)CC1.
What is the InChIKey of [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate?
The InChIKey is MUJQRZSLPIIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-3-9-24(29)28(22-11-6-5-7-12-22)26(21-31-25(30)10-4-2)15-18-27(19-16-26)17-14-23-13-8-20-32-23/h5-8,11-13,20H,3-4,9-10,14-19,21H2,1-2H3.
What are the key properties of [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate?
[4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate has a molecular weight of 456.65 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-butanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl butanoate is sourced from PubChem (CID 14494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).