7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide

C30H32FN5O3S — CID 86290274

About 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290274) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
• PubChem CID: 86290274
• Molecular Formula: C30H32FN5O3S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.22
• IUPAC Name: 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCCC5)sc34)cc2)c1
• InChI: InChI=1S/C30H32FN5O3S/c1-20-6-11-23(31)24(18-20)35-30(38)34-21-7-9-22(10-8-21)39-26-12-14-32-25-19-27(40-28(25)26)29(37)33-13-5-17-36-15-3-2-4-16-36/h6-12,14,18-19H,2-5,13,15-17H2,1H3,(H,33,37)(H2,34,35,38)
• InChIKey: LIRCRNNNGSPSBY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?

The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (CID 86290274) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCCC5)sc34)cc2)c1.

What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?

The InChIKey is LIRCRNNNGSPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-20-6-11-23(31)24(18-20)35-30(38)34-21-7-9-22(10-8-21)39-26-12-14-32-25-19-27(40-28(25)26)29(37)33-13-5-17-36-15-3-2-4-16-36/h6-12,14,18-19H,2-5,13,15-17H2,1H3,(H,33,37)(H2,34,35,38).

What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).