N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C19H22FN5O2S — CID 4718325

IUPACN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-10-9-21-12-15-5-8-17(18(11-15)26-2)27-13-14-3-6-16(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3
InChIKeyKXTOQDGNCVNGHV-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.82
Rot. Bonds10

About N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718325) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718325
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-10-9-21-12-15-5-8-17(18(11-15)26-2)27-13-14-3-6-16(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3
InChIKeyKXTOQDGNCVNGHV-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-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(2,3,4-trimethoxybenzyl)ethanamine hydrochloride
CID 16192654
Cambridge id 6964866
CID 2294624
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-1-ethyl-1H-tetrazol-5-amine
CID 979876
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-{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
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-1-methyl-1H-tetrazol-5-amine
CID 2985887

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718325) is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is KXTOQDGNCVNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-10-9-21-12-15-5-8-17(18(11-15)26-2)27-13-14-3-6-16(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[4-[(4-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-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).