1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

C25H32N2O2S — CID 110084027

IUPAC1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H32N2O2S/c1-5-13-26-22(28)25(11-14-27(15-12-25)23(29)24(2,3)4)18-19-8-6-9-20(17-19)21-10-7-16-30-21/h5-10,16-17H,1,11-15,18H2,2-4H3,(H,26,28)
InChIKeyZRRVHNNKPFRKBH-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.91
Rot. Bonds6

About 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 110084027) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID110084027
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C25H32N2O2S/c1-5-13-26-22(28)25(11-14-27(15-12-25)23(29)24(2,3)4)18-19-8-6-9-20(17-19)21-10-7-16-30-21/h5-10,16-17H,1,11-15,18H2,2-4H3,(H,26,28)
InChIKeyZRRVHNNKPFRKBH-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (CID 110084027) is 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ZRRVHNNKPFRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-5-13-26-22(28)25(11-14-27(15-12-25)23(29)24(2,3)4)18-19-8-6-9-20(17-19)21-10-7-16-30-21/h5-10,16-17H,1,11-15,18H2,2-4H3,(H,26,28).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-prop-2-enyl-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 110084027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).