N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C20H23BrFN5O2S — CID 66532694

IUPACN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H23BrFN5O2S/c1-3-28-18-10-15(12-23-8-9-30-20-24-25-26-27(20)2)17(21)11-19(18)29-13-14-4-6-16(22)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3
InChIKeyOFSVHISCORFUEK-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.97
Rot. Bonds11

About N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 66532694) has the molecular formula C20H23BrFN5O2S and a molecular weight of 496.41 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID66532694
Molecular FormulaC20H23BrFN5O2S
Molecular Weight496.41 g/mol
Exact Mass495.07
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H23BrFN5O2S/c1-3-28-18-10-15(12-23-8-9-30-20-24-25-26-27(20)2)17(21)11-19(18)29-13-14-4-6-16(22)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3
InChIKeyOFSVHISCORFUEK-UHFFFAOYSA-N
XLogP3.97
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.97
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-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66534161
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4724402
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333731
2-[5-bromo-2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66534042

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 66532694) is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is CCOc1cc(CNCCSc2nnnn2C)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is OFSVHISCORFUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O2S/c1-3-28-18-10-15(12-23-8-9-30-20-24-25-26-27(20)2)17(21)11-19(18)29-13-14-4-6-16(22)7-5-14/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 496.41 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 66532694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).