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

C23H30N4O2 — CID 25314002

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

N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide (PubChem CID 25314002) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide
• PubChem CID: 25314002
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide
• SMILES: C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN(C)c2ccccc2)on1
• InChI: InChI=1S/C23H30N4O2/c1-4-12-26(2)23(28)14-18-10-11-24-16-19(18)13-20-15-22(29-25-20)17-27(3)21-8-6-5-7-9-21/h1,5-9,15,18-19,24H,10-14,16-17H2,2-3H3/t18-,19-/m0/s1
• InChIKey: DEFKFZXXUCUZAY-OALUTQOASA-N
• XLogP: 2.56
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide (CID 25314002) is N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide.

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

The canonical SMILES for N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide is C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN(C)c2ccccc2)on1.

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

The InChIKey is DEFKFZXXUCUZAY-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-12-26(2)23(28)14-18-10-11-24-16-19(18)13-20-15-22(29-25-20)17-27(3)21-8-6-5-7-9-21/h1,5-9,15,18-19,24H,10-14,16-17H2,2-3H3/t18-,19-/m0/s1.

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

N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide has a molecular weight of 394.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 25314002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).