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

C30H40F2N4O5S — CID 154670885

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

N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 154670885) has the molecular formula C30H40F2N4O5S and a molecular weight of 606.74 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 154670885
• Molecular Formula: C30H40F2N4O5S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCN(CCCCCO)CC4(F)F)sc23)cc(OC)c1CN(C)C
• InChI: InChI=1S/C30H40F2N4O5S/c1-34(2)16-22-23(40-4)13-19(14-24(22)41-5)21-17-35(3)29(39)20-15-25(42-27(20)21)28(38)33-26-9-11-36(18-30(26,31)32)10-7-6-8-12-37/h13-15,17,26,37H,6-12,16,18H2,1-5H3,(H,33,38)
• InChIKey: ZZTQFQXPTHIQKM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	3.95
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 N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (CID 154670885) is N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCN(CCCCCO)CC4(F)F)sc23)cc(OC)c1CN(C)C.

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

The InChIKey is ZZTQFQXPTHIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O5S/c1-34(2)16-22-23(40-4)13-19(14-24(22)41-5)21-17-35(3)29(39)20-15-25(42-27(20)21)28(38)33-26-9-11-36(18-30(26,31)32)10-7-6-8-12-37/h13-15,17,26,37H,6-12,16,18H2,1-5H3,(H,33,38).

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

N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 606.74 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-difluoro-1-(5-hydroxypentyl)piperidin-4-yl]-7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 154670885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).