N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C23H28N6O3S2 — CID 3394297

About N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3394297) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3394297
• Molecular Formula: C23H28N6O3S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC1CCSC1=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
• InChI: InChI=1S/C23H28N6O3S2/c30-20(25-17-6-14-33-22(17)31)18-15-34-21(26-18)16-4-8-28(9-5-16)23(32)29-12-10-27(11-13-29)19-3-1-2-7-24-19/h1-3,7,15-17H,4-6,8-14H2,(H,25,30)
• InChIKey: DTJUAXVERMDGHM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3394297) is N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NC1CCSC1=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.

What is the InChIKey of N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is DTJUAXVERMDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c30-20(25-17-6-14-33-22(17)31)18-15-34-21(26-18)16-4-8-28(9-5-16)23(32)29-12-10-27(11-13-29)19-3-1-2-7-24-19/h1-3,7,15-17H,4-6,8-14H2,(H,25,30).

What are the key properties of N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3394297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).