N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide

C31H32FN5O4S — CID 169229623

About N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 169229623) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 169229623
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCN1CCC(NCc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)sc3n2)CC1
• InChI: InChI=1S/C31H32FN5O4S/c1-2-37-11-9-21(10-12-37)33-18-23-5-3-20-16-28(42-31(20)35-23)30(39)36-25-17-22(6-7-24(25)32)34-29(38)19-4-8-26-27(15-19)41-14-13-40-26/h3-8,15-17,21,33H,2,9-14,18H2,1H3,(H,34,38)(H,36,39)
• InChIKey: RSKMTDRNPMYDFS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide (CID 169229623) is N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide is CCN1CCC(NCc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)sc3n2)CC1.

What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RSKMTDRNPMYDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-2-37-11-9-21(10-12-37)33-18-23-5-3-20-16-28(42-31(20)35-23)30(39)36-25-17-22(6-7-24(25)32)34-29(38)19-4-8-26-27(15-19)41-14-13-40-26/h3-8,15-17,21,33H,2,9-14,18H2,1H3,(H,34,38)(H,36,39).

What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide?

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 169229623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).