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

C28H26FN5OS — CID 4725098

IUPACN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESFc1ccccc1COc1ccc2ccccc2c1CNCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C28H26FN5OS/c29-26-14-7-5-10-22(26)20-35-27-16-15-21-9-4-6-13-24(21)25(27)19-30-17-8-18-36-28-31-32-33-34(28)23-11-2-1-3-12-23/h1-7,9-16,30H,8,17-20H2
InChIKeyUFWSXFNUUGSENU-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.81
Rot. Bonds11

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

N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4725098) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4725098
Molecular FormulaC28H26FN5OS
Molecular Weight499.62 g/mol
Exact Mass499.18
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESFc1ccccc1COc1ccc2ccccc2c1CNCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C28H26FN5OS/c29-26-14-7-5-10-22(26)20-35-27-16-15-21-9-4-6-13-24(21)25(27)19-30-17-8-18-36-28-31-32-33-34(28)23-11-2-1-3-12-23/h1-7,9-16,30H,8,17-20H2
InChIKeyUFWSXFNUUGSENU-UHFFFAOYSA-N
XLogP5.81
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333591
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333264
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725023
N-ethyl-N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215574
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725368
N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N-methylpropane-1,3-diamine
CID 4721072
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333639
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530014
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718287
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66535308
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4725098) is N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Fc1ccccc1COc1ccc2ccccc2c1CNCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is UFWSXFNUUGSENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5OS/c29-26-14-7-5-10-22(26)20-35-27-16-15-21-9-4-6-13-24(21)25(27)19-30-17-8-18-36-28-31-32-33-34(28)23-11-2-1-3-12-23/h1-7,9-16,30H,8,17-20H2.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 499.62 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4725098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).