1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C24H27N3O3 — CID 1256158

IUPAC1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1
InChIInChI=1S/C24H27N3O3/c25-23(29)24(27-15-5-2-6-16-27)13-17-26(18-14-24)22(28)21-12-11-20(30-21)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12H,2,5-6,13-18H2,(H2,25,29)
InChIKeyIFPGLCJIIGVIOI-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.63
Rot. Bonds3

About 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1256158) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1256158
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1
InChIInChI=1S/C24H27N3O3/c25-23(29)24(27-15-5-2-6-16-27)13-17-26(18-14-24)22(28)21-12-11-20(30-21)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12H,2,5-6,13-18H2,(H2,25,29)
InChIKeyIFPGLCJIIGVIOI-UHFFFAOYSA-N
XLogP2.63
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1256158) is 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1.
What is the InChIKey of 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is IFPGLCJIIGVIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c25-23(29)24(27-15-5-2-6-16-27)13-17-26(18-14-24)22(28)21-12-11-20(30-21)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12H,2,5-6,13-18H2,(H2,25,29).
What are the key properties of 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenylethynyl)furan-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1256158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).