4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide

C28H38N6O4S — CID 157026513

About 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide

4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide (PubChem CID 157026513) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide
• PubChem CID: 157026513
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide
• SMILES: CNS(=O)(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1
• InChI: InChI=1S/C28H38N6O4S/c1-19(2)20-6-8-23(9-7-20)28(35,27(3)17-33(5)18-27)24-14-22(15-30-16-24)25-31-26(38-32-25)21-10-12-34(13-11-21)39(36,37)29-4/h6-9,14-16,19,21,29,35H,10-13,17-18H2,1-5H3/t28-/m0/s1
• InChIKey: MBDRZDMBKVYGCX-NDEPHWFRSA-N
• XLogP: 3.09
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide?

The IUPAC name of 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide (CID 157026513) is 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide.

What is the SMILES notation for 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide?

The canonical SMILES for 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide is CNS(=O)(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1.

What is the InChIKey of 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide?

The InChIKey is MBDRZDMBKVYGCX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-19(2)20-6-8-23(9-7-20)28(35,27(3)17-33(5)18-27)24-14-22(15-30-16-24)25-31-26(38-32-25)21-10-12-34(13-11-21)39(36,37)29-4/h6-9,14-16,19,21,29,35H,10-13,17-18H2,1-5H3/t28-/m0/s1.

What are the key properties of 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide?

4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide has a molecular weight of 554.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 157026513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).