5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C26H27N7O2S — CID 121407656

About 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407656) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• PubChem CID: 121407656
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• SMILES: CC(Oc1ncc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1N1CCN(C)CC1)c1ccccc1
• InChI: InChI=1S/C26H27N7O2S/c1-18(19-6-4-3-5-7-19)35-24-22(33-14-12-32(2)13-15-33)16-21(17-28-24)23(34)29-26-31-30-25(36-26)20-8-10-27-11-9-20/h3-11,16-18H,12-15H2,1-2H3,(H,29,31,34)
• InChIKey: XNIKOBYJUQOWCT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The IUPAC name of 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407656) is 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is CC(Oc1ncc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1N1CCN(C)CC1)c1ccccc1.

What is the InChIKey of 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The InChIKey is XNIKOBYJUQOWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-18(19-6-4-3-5-7-19)35-24-22(33-14-12-32(2)13-15-33)16-21(17-28-24)23(34)29-26-31-30-25(36-26)20-8-10-27-11-9-20/h3-11,16-18H,12-15H2,1-2H3,(H,29,31,34).

What are the key properties of 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).