ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C24H28FN3O2S — CID 143143660

About ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 143143660) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 143143660
• Molecular Formula: C24H28FN3O2S
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.19
• IUPAC Name: ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: CC.COc1cc(/C=C2\CCCN(Cc3ccc(F)s3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H22FN3O2S.C2H6/c1-15-12-26(14-24-15)19-7-5-16(11-20(19)28-2)10-17-4-3-9-25(22(17)27)13-18-6-8-21(23)29-18;1-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3;1-2H3/b17-10+
• InChIKey: HCAJBYVKUUDQBA-LZMXEPDESA-N
• XLogP: 5.62
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.62
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 ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 143143660) is ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is CC.COc1cc(/C=C2\CCCN(Cc3ccc(F)s3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is HCAJBYVKUUDQBA-LZMXEPDESA-N. The full InChI is InChI=1S/C22H22FN3O2S.C2H6/c1-15-12-26(14-24-15)19-7-5-16(11-20(19)28-2)10-17-4-3-9-25(22(17)27)13-18-6-8-21(23)29-18;1-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3;1-2H3/b17-10+;.

What are the key properties of ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 441.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 143143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).