1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C23H24ClN3O2S — CID 90776615

About 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 90776615) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 90776615
• Molecular Formula: C23H24ClN3O2S
• Molecular Weight: 441.98 g/mol
• Exact Mass: 441.13
• IUPAC Name: 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN([C@@H](C)c3ccc(Cl)s3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H24ClN3O2S/c1-15-13-26(14-25-15)19-7-6-17(12-20(19)29-3)11-18-5-4-10-27(23(18)28)16(2)21-8-9-22(24)30-21/h6-9,11-14,16H,4-5,10H2,1-3H3/t16-/m0/s1
• InChIKey: KLOZALQKIQTQNM-INIZCTEOSA-N
• XLogP: 5.67
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 90776615) is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN([C@@H](C)c3ccc(Cl)s3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is KLOZALQKIQTQNM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-15-13-26(14-25-15)19-7-6-17(12-20(19)29-3)11-18-5-4-10-27(23(18)28)16(2)21-8-9-22(24)30-21/h6-9,11-14,16H,4-5,10H2,1-3H3/t16-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 441.98 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 90776615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).