[4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C28H35N3O2S — CID 42452737

About [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

[4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 42452737) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
• PubChem CID: 42452737
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
• SMILES: COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2sccc2C)CC1
• InChI: InChI=1S/C28H35N3O2S/c1-22-13-19-34-27(22)28(32)30-15-11-24(12-16-30)26(20-23-8-4-3-5-9-23)31(17-18-33-2)21-25-10-6-7-14-29-25/h3-10,13-14,19,24,26H,11-12,15-18,20-21H2,1-2H3/t26-/m0/s1
• InChIKey: FATWGKMBIAUBMN-SANMLTNESA-N
• XLogP: 5.06
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?

The IUPAC name of [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 42452737) is [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

What is the SMILES notation for [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?

The canonical SMILES for [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2sccc2C)CC1.

What is the InChIKey of [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?

The InChIKey is FATWGKMBIAUBMN-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-22-13-19-34-27(22)28(32)30-15-11-24(12-16-30)26(20-23-8-4-3-5-9-23)31(17-18-33-2)21-25-10-6-7-14-29-25/h3-10,13-14,19,24,26H,11-12,15-18,20-21H2,1-2H3/t26-/m0/s1.

What are the key properties of [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?

[4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 477.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 42452737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).