(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C28H34N4O2S — CID 41092927

About (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 41092927) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• PubChem CID: 41092927
• Molecular Formula: C28H34N4O2S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.24
• IUPAC Name: (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• SMILES: C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1
• InChI: InChI=1S/C28H34N4O2S/c1-5-15-32-26(19-34-25-14-10-9-13-24(25)23-11-7-6-8-12-23)29-30-28(32)35-22(4)27(33)31-17-20(2)16-21(3)18-31/h5-14,20-22H,1,15-19H2,2-4H3/t20-,21-,22-/m1/s1
• InChIKey: KPJUUGCWQZJZMU-YPAWHYETSA-N
• XLogP: 5.70
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 41092927) is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1.

What is the InChIKey of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The InChIKey is KPJUUGCWQZJZMU-YPAWHYETSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-5-15-32-26(19-34-25-14-10-9-13-24(25)23-11-7-6-8-12-23)29-30-28(32)35-22(4)27(33)31-17-20(2)16-21(3)18-31/h5-14,20-22H,1,15-19H2,2-4H3/t20-,21-,22-/m1/s1.

What are the key properties of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 490.67 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 41092927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).