5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

C24H28N6O5S2 — CID 177213938

About 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 177213938) has the molecular formula C24H28N6O5S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
• PubChem CID: 177213938
• Molecular Formula: C24H28N6O5S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.16
• IUPAC Name: 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4cccnc4COCCS(C)(=O)=O)cs3)nc2)CC1
• InChI: InChI=1S/C24H28N6O5S2/c1-17(31)29-8-10-30(11-9-29)18-5-6-20(26-14-18)23(32)28-24-27-22(16-36-24)19-4-3-7-25-21(19)15-35-12-13-37(2,33)34/h3-7,14,16H,8-13,15H2,1-2H3,(H,27,28,32)
• InChIKey: NUUFLYKDGIWPQT-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 134.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?

The IUPAC name of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 177213938) is 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4cccnc4COCCS(C)(=O)=O)cs3)nc2)CC1.

What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?

The InChIKey is NUUFLYKDGIWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S2/c1-17(31)29-8-10-30(11-9-29)18-5-6-20(26-14-18)23(32)28-24-27-22(16-36-24)19-4-3-7-25-21(19)15-35-12-13-37(2,33)34/h3-7,14,16H,8-13,15H2,1-2H3,(H,27,28,32).

What are the key properties of 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?

5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylpiperazin-1-yl)-N-[4-[2-(2-methylsulfonylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 177213938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).