1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone

C27H28N4OS — CID 159771460

About 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone

1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone (PubChem CID 159771460) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
• PubChem CID: 159771460
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
• SMILES: Cc1cc(C(=O)Cc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
• InChI: InChI=1S/C27H28N4OS/c1-20-14-25(26(32)15-21-7-9-22(10-8-21)23-6-5-11-28-16-23)31(17-20)18-24-19-33-27(29-24)30-12-3-2-4-13-30/h5-11,14,16-17,19H,2-4,12-13,15,18H2,1H3
• InChIKey: NGDXJJCTTYRKOK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?

The IUPAC name of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone (CID 159771460) is 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone.

What is the SMILES notation for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?

The canonical SMILES for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone is Cc1cc(C(=O)Cc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.

What is the InChIKey of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?

The InChIKey is NGDXJJCTTYRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-20-14-25(26(32)15-21-7-9-22(10-8-21)23-6-5-11-28-16-23)31(17-20)18-24-19-33-27(29-24)30-12-3-2-4-13-30/h5-11,14,16-17,19H,2-4,12-13,15,18H2,1H3.

What are the key properties of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?

1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone has a molecular weight of 456.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone is sourced from PubChem (CID 159771460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).