2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide

C21H23N7O3S — CID 55565452

About 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide

2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide (PubChem CID 55565452) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide
• PubChem CID: 55565452
• Molecular Formula: C21H23N7O3S
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide
• SMILES: O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NNc2ncccn2)c1
• InChI: InChI=1S/C21H23N7O3S/c29-17(13-16-19(31)25-21(32-16)28-10-2-1-3-11-28)24-15-7-4-6-14(12-15)18(30)26-27-20-22-8-5-9-23-20/h4-9,12,16H,1-3,10-11,13H2,(H,24,29)(H,26,30)(H,22,23,27)
• InChIKey: LSZKSKHUFBMDHE-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
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-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide?

The IUPAC name of 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide (CID 55565452) is 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide?

The canonical SMILES for 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide is O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NNc2ncccn2)c1.

What is the InChIKey of 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide?

The InChIKey is LSZKSKHUFBMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c29-17(13-16-19(31)25-21(32-16)28-10-2-1-3-11-28)24-15-7-4-6-14(12-15)18(30)26-27-20-22-8-5-9-23-20/h4-9,12,16H,1-3,10-11,13H2,(H,24,29)(H,26,30)(H,22,23,27).

What are the key properties of 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide?

2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide has a molecular weight of 453.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)-N-[3-[(pyrimidin-2-ylamino)carbamoyl]phenyl]acetamide is sourced from PubChem (CID 55565452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).