[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate

C26H36N2O3S — CID 14494486

IUPAC[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-5-23(29)28(21-10-7-6-8-11-21)26(20-31-24(30)25(2,3)4)14-17-27(18-15-26)16-13-22-12-9-19-32-22/h6-12,19H,5,13-18,20H2,1-4H3
InChIKeyBCDQTSIFQQKWNR-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.16
Rot. Bonds8

About [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate

[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 14494486) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID14494486
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCc2cccs2)CC1
InChIInChI=1S/C26H36N2O3S/c1-5-23(29)28(21-10-7-6-8-11-21)26(20-31-24(30)25(2,3)4)14-17-27(18-15-26)16-13-22-12-9-19-32-22/h6-12,19H,5,13-18,20H2,1-4H3
InChIKeyBCDQTSIFQQKWNR-UHFFFAOYSA-N
XLogP5.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate (CID 14494486) is [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate is CCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCc2cccs2)CC1.
What is the InChIKey of [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BCDQTSIFQQKWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-5-23(29)28(21-10-7-6-8-11-21)26(20-31-24(30)25(2,3)4)14-17-27(18-15-26)16-13-22-12-9-19-32-22/h6-12,19H,5,13-18,20H2,1-4H3.
What are the key properties of [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate?
[4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 456.65 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-propanoylanilino)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14494486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).