N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C22H22ClN5OS — CID 4718287

IUPACN-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C22H22ClN5OS/c1-28-22(25-26-27-28)30-13-12-24-14-19-18-8-4-2-6-16(18)10-11-21(19)29-15-17-7-3-5-9-20(17)23/h2-11,24H,12-15H2,1H3
InChIKeyPIORPCARZZMCQI-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.48
Rot. Bonds9

About N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718287) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718287
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C22H22ClN5OS/c1-28-22(25-26-27-28)30-13-12-24-14-19-18-8-4-2-6-16(18)10-11-21(19)29-15-17-7-3-5-9-20(17)23/h2-11,24H,12-15H2,1H3
InChIKeyPIORPCARZZMCQI-UHFFFAOYSA-N
XLogP4.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725189
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718683
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 4716502
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]pentan-1-amine
CID 4722236
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66529335
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725098
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207194
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66534882

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718287) is N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cn1nnnc1SCCNCc1c(OCc2ccccc2Cl)ccc2ccccc12.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is PIORPCARZZMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-28-22(25-26-27-28)30-13-12-24-14-19-18-8-4-2-6-16(18)10-11-21(19)29-15-17-7-3-5-9-20(17)23/h2-11,24H,12-15H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 439.97 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).