2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

About 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (PubChem CID 6116627) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
PubChem CID	6116627
Molecular Formula	C27H31N3O3S
Molecular Weight	477.63 g/mol
Exact Mass	477.21
IUPAC Name	2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
SMILES	Cc1ccc(C(=O)NCCc2cccs2)c(C2CCN(C(=O)/C=C/c3cc(C)c(C)o3)CC2)n1
InChI	InChI=1S/C27H31N3O3S/c1-18-17-22(33-20(18)3)7-9-25(31)30-14-11-21(12-15-30)26-24(8-6-19(2)29-26)27(32)28-13-10-23-5-4-16-34-23/h4-9,16-17,21H,10-15H2,1-3H3,(H,28,32)/b9-7+
InChIKey	XXOQPHRWFBSZEI-VQHVLOKHSA-N
XLogP	5.05
TPSA	75.44 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (CID 6116627) is 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is Cc1ccc(C(=O)NCCc2cccs2)c(C2CCN(C(=O)/C=C/c3cc(C)c(C)o3)CC2)n1.

What is the InChIKey of 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?

The InChIKey is XXOQPHRWFBSZEI-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-17-22(33-20(18)3)7-9-25(31)30-14-11-21(12-15-30)26-24(8-6-19(2)29-26)27(32)28-13-10-23-5-4-16-34-23/h4-9,16-17,21H,10-15H2,1-3H3,(H,28,32)/b9-7+.

What are the key properties of 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?

2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 6116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).