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

C24H23ClFN5O2S — CID 4724754

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H23ClFN5O2S/c1-32-22-14-18(13-21(25)23(22)33-16-17-7-9-19(26)10-8-17)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3
InChIKeyZNVNWPQZWFJWKI-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.92
Rot. Bonds11

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

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4724754) has the molecular formula C24H23ClFN5O2S and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID4724754
Molecular FormulaC24H23ClFN5O2S
Molecular Weight500.00 g/mol
Exact Mass499.12
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H23ClFN5O2S/c1-32-22-14-18(13-21(25)23(22)33-16-17-7-9-19(26)10-8-17)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3
InChIKeyZNVNWPQZWFJWKI-UHFFFAOYSA-N
XLogP4.92
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.92
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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724776
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724701
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333307
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 3162051
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 4724754) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is ZNVNWPQZWFJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2S/c1-32-22-14-18(13-21(25)23(22)33-16-17-7-9-19(26)10-8-17)15-27-11-12-34-24-28-29-30-31(24)20-5-3-2-4-6-20/h2-10,13-14,27H,11-12,15-16H2,1H3.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 500.00 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4724754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).