N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

C27H38N2O3S — CID 42343254

About N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 42343254) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
• PubChem CID: 42343254
• Molecular Formula: C27H38N2O3S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.26
• IUPAC Name: N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
• SMILES: COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)CCSC)c1
• InChI: InChI=1S/C27H38N2O3S/c1-28(26(30)11-14-33-3)25(18-19-5-4-6-23(16-19)32-2)21-9-12-29(13-10-21)27(31)24-17-20-7-8-22(24)15-20/h4-8,16,20-22,24-25H,9-15,17-18H2,1-3H3/t20-,22+,24+,25+/m1/s1
• InChIKey: LDTJODKTMLFXFC-VQPAQMSKSA-N
• XLogP: 4.27
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?

The IUPAC name of N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 42343254) is N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.

What is the SMILES notation for N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?

The canonical SMILES for N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)CCSC)c1.

What is the InChIKey of N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?

The InChIKey is LDTJODKTMLFXFC-VQPAQMSKSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-28(26(30)11-14-33-3)25(18-19-5-4-6-23(16-19)32-2)21-9-12-29(13-10-21)27(31)24-17-20-7-8-22(24)15-20/h4-8,16,20-22,24-25H,9-15,17-18H2,1-3H3/t20-,22+,24+,25+/m1/s1.

What are the key properties of N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?

N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 470.68 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 42343254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).