2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide

C26H27N5O5S — CID 3699076

About 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide

2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3699076) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
• PubChem CID: 3699076
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
• SMILES: COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NNC(=O)c4cccnc4)cs3)CC2)cc1
• InChI: InChI=1S/C26H27N5O5S/c1-36-20-6-4-17(5-7-20)22(32)8-9-23(33)31-13-10-18(11-14-31)26-28-21(16-37-26)25(35)30-29-24(34)19-3-2-12-27-15-19/h2-7,12,15-16,18H,8-11,13-14H2,1H3,(H,29,34)(H,30,35)
• InChIKey: BMYLMVWOVVLKOE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The IUPAC name of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 3699076) is 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.

What is the SMILES notation for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The canonical SMILES for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NNC(=O)c4cccnc4)cs3)CC2)cc1.

What is the InChIKey of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

The InChIKey is BMYLMVWOVVLKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-36-20-6-4-17(5-7-20)22(32)8-9-23(33)31-13-10-18(11-14-31)26-28-21(16-37-26)25(35)30-29-24(34)19-3-2-12-27-15-19/h2-7,12,15-16,18H,8-11,13-14H2,1H3,(H,29,34)(H,30,35).

What are the key properties of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?

2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 521.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).