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

C30H28FN5O5S — CID 169229503

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

6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 169229503) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 169229503
• Molecular Formula: C30H28FN5O5S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(=O)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)sc3n2)CC1
• InChI: InChI=1S/C30H28FN5O5S/c1-18(37)36-10-8-35(9-11-36)17-22-4-2-20-15-27(42-30(20)33-22)29(39)34-24-16-21(5-6-23(24)31)32-28(38)19-3-7-25-26(14-19)41-13-12-40-25/h2-7,14-16H,8-13,17H2,1H3,(H,32,38)(H,34,39)
• InChIKey: GPXBENWDADTFBD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 169229503) is 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is CC(=O)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)sc3n2)CC1.

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

The InChIKey is GPXBENWDADTFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c1-18(37)36-10-8-35(9-11-36)17-22-4-2-20-15-27(42-30(20)33-22)29(39)34-24-16-21(5-6-23(24)31)32-28(38)19-3-7-25-26(14-19)41-13-12-40-25/h2-7,14-16H,8-13,17H2,1H3,(H,32,38)(H,34,39).

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

6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 169229503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).