N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C25H32N4O2S — CID 60515907

About N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 60515907) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 60515907
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• SMILES: CC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(CSc4nccn4C)o3)cc2)C1
• InChI: InChI=1S/C25H32N4O2S/c1-18-12-19(2)15-29(14-18)16-21-6-4-20(5-7-21)13-27-24(30)23-9-8-22(31-23)17-32-25-26-10-11-28(25)3/h4-11,18-19H,12-17H2,1-3H3,(H,27,30)
• InChIKey: ZYHVBJBEQLVDLE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The IUPAC name of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 60515907) is N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

What is the SMILES notation for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The canonical SMILES for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is CC1CC(C)CN(Cc2ccc(CNC(=O)c3ccc(CSc4nccn4C)o3)cc2)C1.

What is the InChIKey of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The InChIKey is ZYHVBJBEQLVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18-12-19(2)15-29(14-18)16-21-6-4-20(5-7-21)13-27-24(30)23-9-8-22(31-23)17-32-25-26-10-11-28(25)3/h4-11,18-19H,12-17H2,1-3H3,(H,27,30).

What are the key properties of N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 60515907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).