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

C25H26Cl2FN5O2S — CID 17333274

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C25H25ClFN5O2S.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
InChIKeyBOLDYOQQEVRECO-UHFFFAOYSA-N
MW550.49 g/mol
LogP5.74
Rot. Bonds12

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

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333274) has the molecular formula C25H26Cl2FN5O2S and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333274
Molecular FormulaC25H26Cl2FN5O2S
Molecular Weight550.49 g/mol
Exact Mass549.12
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C25H25ClFN5O2S.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
InChIKeyBOLDYOQQEVRECO-UHFFFAOYSA-N
XLogP5.74
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.74
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-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724754
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333731
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531543
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333274) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is BOLDYOQQEVRECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S.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-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 550.49 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).