1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C22H31N3O4S2 — CID 32549977

About 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 32549977) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
• PubChem CID: 32549977
• Molecular Formula: C22H31N3O4S2
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.18
• IUPAC Name: 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
• SMILES: COCCCn1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1C
• InChI: InChI=1S/C22H31N3O4S2/c1-17-14-20(18(2)25(17)12-7-13-29-3)21(26)16-30-22-9-8-19(15-23-22)31(27,28)24-10-5-4-6-11-24/h8-9,14-15H,4-7,10-13,16H2,1-3H3
• InChIKey: SWELSGJFVPTOMJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 32549977) is 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is COCCCn1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1C.

What is the InChIKey of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?

The InChIKey is SWELSGJFVPTOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-17-14-20(18(2)25(17)12-7-13-29-3)21(26)16-30-22-9-8-19(15-23-22)31(27,28)24-10-5-4-6-11-24/h8-9,14-15H,4-7,10-13,16H2,1-3H3.

What are the key properties of 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?

1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 465.64 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 32549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).