7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C27H26N4O5S — CID 168771348

About 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 168771348) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 168771348
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: CN1CCN(c2cc(=O)c3scc(-c4cc5c(c(C(=O)NCc6cccnc6)c4)OCCO5)c3o2)CC1
• InChI: InChI=1S/C27H26N4O5S/c1-30-5-7-31(8-6-30)23-13-21(32)26-25(36-23)20(16-37-26)18-11-19(24-22(12-18)34-9-10-35-24)27(33)29-15-17-3-2-4-28-14-17/h2-4,11-14,16H,5-10,15H2,1H3,(H,29,33)
• InChIKey: OMKSKQXESYUFHK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 97.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 168771348) is 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CN1CCN(c2cc(=O)c3scc(-c4cc5c(c(C(=O)NCc6cccnc6)c4)OCCO5)c3o2)CC1.

What is the InChIKey of 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is OMKSKQXESYUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-30-5-7-31(8-6-30)23-13-21(32)26-25(36-23)20(16-37-26)18-11-19(24-22(12-18)34-9-10-35-24)27(33)29-15-17-3-2-4-28-14-17/h2-4,11-14,16H,5-10,15H2,1H3,(H,29,33).

What are the key properties of 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 518.60 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 168771348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).