N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

C29H28N4O3S — CID 42558342

About N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 42558342) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 42558342
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
• SMILES: C[C@@H]1CN(C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)c2ccccc2)C[C@H](C)O1
• InChI: InChI=1S/C29H28N4O3S/c1-20-17-32(18-21(2)36-20)29(35)25(30-28(34)22-10-5-3-6-11-22)16-23-19-33(24-12-7-4-8-13-24)31-27(23)26-14-9-15-37-26/h3-16,19-21H,17-18H2,1-2H3,(H,30,34)/b25-16-/t20-,21+
• InChIKey: DLWRVAGSGZXBPK-ZRRUGVMFSA-N
• XLogP: 5.01
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.01
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-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 42558342) is N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is C[C@@H]1CN(C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)c2ccccc2)C[C@H](C)O1.

What is the InChIKey of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

The InChIKey is DLWRVAGSGZXBPK-ZRRUGVMFSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-20-17-32(18-21(2)36-20)29(35)25(30-28(34)22-10-5-3-6-11-22)16-23-19-33(24-12-7-4-8-13-24)31-27(23)26-14-9-15-37-26/h3-16,19-21H,17-18H2,1-2H3,(H,30,34)/b25-16-/t20-,21+.

What are the key properties of N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 512.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 42558342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).