N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C25H26BrClFN5O2S — CID 17333263

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C25H25BrFN5O2S.ClH/c1-2-33-23-15-19(14-22(26)24(23)34-17-18-8-10-20(27)11-9-18)16-28-12-13-35-25-29-30-31-32(25)21-6-4-3-5-7-21;/h3-11,14-15,28H,2,12-13,16-17H2,1H3;1H
InChIKeyGEMKKTPHLKHLQM-UHFFFAOYSA-N
MW594.94 g/mol
LogP5.85
Rot. Bonds12

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333263) has the molecular formula C25H26BrClFN5O2S and a molecular weight of 594.94 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333263
Molecular FormulaC25H26BrClFN5O2S
Molecular Weight594.94 g/mol
Exact Mass593.07
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C25H25BrFN5O2S.ClH/c1-2-33-23-15-19(14-22(26)24(23)34-17-18-8-10-20(27)11-9-18)16-28-12-13-35-25-29-30-31-32(25)21-6-4-3-5-7-21;/h3-11,14-15,28H,2,12-13,16-17H2,1H3;1H
InChIKeyGEMKKTPHLKHLQM-UHFFFAOYSA-N
XLogP5.85
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.94
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724754
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725109
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 29227321
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17285733

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333263) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is GEMKKTPHLKHLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN5O2S.ClH/c1-2-33-23-15-19(14-22(26)24(23)34-17-18-8-10-20(27)11-9-18)16-28-12-13-35-25-29-30-31-32(25)21-6-4-3-5-7-21;/h3-11,14-15,28H,2,12-13,16-17H2,1H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 594.94 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).