N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine

C17H22N4OS — CID 154931342

About N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine

N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine (PubChem CID 154931342) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine.

Molecular Properties

• Compound Name: N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine
• PubChem CID: 154931342
• Molecular Formula: C17H22N4OS
• Molecular Weight: 330.46 g/mol
• Exact Mass: 330.15
• IUPAC Name: N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine
• SMILES: CSN(C)CC12CC(COc3ccc(-c4ccn[nH]4)nc3)(C1)C2
• InChI: InChI=1S/C17H22N4OS/c1-21(23-2)11-16-8-17(9-16,10-16)12-22-13-3-4-14(18-7-13)15-5-6-19-20-15/h3-7H,8-12H2,1-2H3,(H,19,20)
• InChIKey: BOKAEHMFWCDLEN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine?

The IUPAC name of N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine (CID 154931342) is N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine.

What is the SMILES notation for N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine?

The canonical SMILES for N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine is CSN(C)CC12CC(COc3ccc(-c4ccn[nH]4)nc3)(C1)C2.

What is the InChIKey of N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine?

The InChIKey is BOKAEHMFWCDLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-21(23-2)11-16-8-17(9-16,10-16)12-22-13-3-4-14(18-7-13)15-5-6-19-20-15/h3-7H,8-12H2,1-2H3,(H,19,20).

What are the key properties of N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine?

N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine has a molecular weight of 330.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-methylsulfanyl-1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanamine is sourced from PubChem (CID 154931342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).