7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide

C30H41FN4O5S — CID 154671139

About 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 154671139) has the molecular formula C30H41FN4O5S and a molecular weight of 588.75 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 154671139
• Molecular Formula: C30H41FN4O5S
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.28
• IUPAC Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCN(CCCCCO)CC4F)sc23)cc(OC)c1CN(C)C
• InChI: InChI=1S/C30H41FN4O5S/c1-33(2)16-22-25(39-4)13-19(14-26(22)40-5)21-17-34(3)30(38)20-15-27(41-28(20)21)29(37)32-24-9-11-35(18-23(24)31)10-7-6-8-12-36/h13-15,17,23-24,36H,6-12,16,18H2,1-5H3,(H,32,37)
• InChIKey: JZYFHSSGXFETAV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (CID 154671139) is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCN(CCCCCO)CC4F)sc23)cc(OC)c1CN(C)C.

What is the InChIKey of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is JZYFHSSGXFETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O5S/c1-33(2)16-22-25(39-4)13-19(14-26(22)40-5)21-17-34(3)30(38)20-15-27(41-28(20)21)29(37)32-24-9-11-35(18-23(24)31)10-7-6-8-12-36/h13-15,17,23-24,36H,6-12,16,18H2,1-5H3,(H,32,37).

What are the key properties of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[3-fluoro-1-(5-hydroxypentyl)piperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 154671139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).