N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

C25H27ClFN5O2S — CID 17333591

About N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17333591) has the molecular formula C25H27ClFN5O2S and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
• PubChem CID: 17333591
• Molecular Formula: C25H27ClFN5O2S
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
• SMILES: COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F.Cl
• InChI: InChI=1S/C25H26FN5O2S.ClH/c1-32-23-14-7-10-19(24(23)33-18-20-9-5-6-13-22(20)26)17-27-15-8-16-34-25-28-29-30-31(25)21-11-3-2-4-12-21;/h2-7,9-14,27H,8,15-18H2,1H3;1H
• InChIKey: MBCPFOSRFNKHMS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride (CID 17333591) is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F.Cl.

What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

The InChIKey is MBCPFOSRFNKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S.ClH/c1-32-23-14-7-10-19(24(23)33-18-20-9-5-6-13-22(20)26)17-27-15-8-16-34-25-28-29-30-31(25)21-11-3-2-4-12-21;/h2-7,9-14,27H,8,15-18H2,1H3;1H.

What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride?

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17333591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).