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

C19H21ClFN5O2S — CID 3162051

IUPACN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C19H21ClFN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-13-9-15(20)18(17(10-13)27-2)28-12-14-5-3-4-6-16(14)21/h3-6,9-10,22H,7-8,11-12H2,1-2H3
InChIKeyQSPMUGIUDDKZJF-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.47
Rot. Bonds10

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

N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 3162051) has the molecular formula C19H21ClFN5O2S and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID3162051
Molecular FormulaC19H21ClFN5O2S
Molecular Weight437.93 g/mol
Exact Mass437.11
IUPAC NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C19H21ClFN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-13-9-15(20)18(17(10-13)27-2)28-12-14-5-3-4-6-16(14)21/h3-6,9-10,22H,7-8,11-12H2,1-2H3
InChIKeyQSPMUGIUDDKZJF-UHFFFAOYSA-N
XLogP3.47
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.47
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-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66529335
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724754
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53351267
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 3162051) is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is QSPMUGIUDDKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-13-9-15(20)18(17(10-13)27-2)28-12-14-5-3-4-6-16(14)21/h3-6,9-10,22H,7-8,11-12H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 437.93 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 3162051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).