2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide

C22H33N3O2 — CID 40777343

About 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide

2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide (PubChem CID 40777343) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
• PubChem CID: 40777343
• Molecular Formula: C22H33N3O2
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.26
• IUPAC Name: 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide
• SMILES: C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1
• InChI: InChI=1S/C22H33N3O2/c1-3-11-25(2)22(26)14-18-9-10-23-16-19(18)13-20-15-21(27-24-20)12-17-7-5-4-6-8-17/h1,15,17-19,23H,4-14,16H2,2H3/t18-,19-/m0/s1
• InChIKey: GQBJFAZZOHWACY-OALUTQOASA-N
• XLogP: 3.05
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?

The IUPAC name of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide (CID 40777343) is 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide.

What is the SMILES notation for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?

The canonical SMILES for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide is C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1.

What is the InChIKey of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?

The InChIKey is GQBJFAZZOHWACY-OALUTQOASA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-11-25(2)22(26)14-18-9-10-23-16-19(18)13-20-15-21(27-24-20)12-17-7-5-4-6-8-17/h1,15,17-19,23H,4-14,16H2,2H3/t18-,19-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide?

2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide has a molecular weight of 371.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 40777343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).