N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C19H22FN5O2S — CID 4718354

IUPACN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1F
InChIInChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-11-10-21-12-14-7-5-9-17(26-2)18(14)27-13-15-6-3-4-8-16(15)20/h3-9,21H,10-13H2,1-2H3
InChIKeyBMWMOWGEHHCKBA-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.82
Rot. Bonds10

About N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718354) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718354
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1F
InChIInChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-11-10-21-12-14-7-5-9-17(26-2)18(14)27-13-15-6-3-4-8-16(15)20/h3-9,21H,10-13H2,1-2H3
InChIKeyBMWMOWGEHHCKBA-UHFFFAOYSA-N
XLogP2.82
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(2-ethoxy-3-methoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 834552
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(2,3,4-trimethoxybenzyl)ethanamine hydrochloride
CID 16192654
Cambridge id 6964866
CID 2294624
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725748
[2-(4-Fluoro-benzyloxy)-3-methoxy-benzyl]-[1,2,4]triazol-4-yl-amine
CID 652616
N-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735
N-[4-(benzyloxy)-3-bromo-5-methoxybenzyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2979262
N-{2-[(2-chlorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2982602
N-{3-bromo-5-ethoxy-4-[(4-fluorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2984065
N-(3-methoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2984676

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718354) is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1F.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is BMWMOWGEHHCKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-11-10-21-12-14-7-5-9-17(26-2)18(14)27-13-15-6-3-4-8-16(15)20/h3-9,21H,10-13H2,1-2H3.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 403.48 g/mol, XLogP of 2.82, 10 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]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).