N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide

C28H27N5O2S — CID 55813198

About N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide

N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 55813198) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
• PubChem CID: 55813198
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide
• SMILES: Cc1ccnc(NC(=O)C2CCN(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)CC2)c1
• InChI: InChI=1S/C28H27N5O2S/c1-20-11-14-29-25(18-20)30-28(35)21-12-15-32(16-13-21)26(34)10-9-22-19-33(23-6-3-2-4-7-23)31-27(22)24-8-5-17-36-24/h2-11,14,17-19,21H,12-13,15-16H2,1H3,(H,29,30,35)
• InChIKey: QNVJRLVVISXQQT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide?

The IUPAC name of N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide (CID 55813198) is N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide?

The canonical SMILES for N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide is Cc1ccnc(NC(=O)C2CCN(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)CC2)c1.

What is the InChIKey of N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide?

The InChIKey is QNVJRLVVISXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-20-11-14-29-25(18-20)30-28(35)21-12-15-32(16-13-21)26(34)10-9-22-19-33(23-6-3-2-4-7-23)31-27(22)24-8-5-17-36-24/h2-11,14,17-19,21H,12-13,15-16H2,1H3,(H,29,30,35).

What are the key properties of N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide?

N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-2-pyridinyl)-1-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55813198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).