N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C18H24ClN5O2S2 — CID 17331729

IUPACN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)ccc1OCc1cccs1.Cl
InChIInChI=1S/C18H23N5O2S2.ClH/c1-3-24-17-11-14(6-7-16(17)25-13-15-5-4-9-26-15)12-19-8-10-27-18-20-21-22-23(18)2;/h4-7,9,11,19H,3,8,10,12-13H2,1-2H3;1H
InChIKeyFDVKHKPDWCJZBK-UHFFFAOYSA-N
MW442.01 g/mol
LogP3.55
Rot. Bonds11

About N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17331729) has the molecular formula C18H24ClN5O2S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17331729
Molecular FormulaC18H24ClN5O2S2
Molecular Weight442.01 g/mol
Exact Mass441.11
IUPAC NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)ccc1OCc1cccs1.Cl
InChIInChI=1S/C18H23N5O2S2.ClH/c1-3-24-17-11-14(6-7-16(17)25-13-15-5-4-9-26-15)12-19-8-10-27-18-20-21-22-23(18)2;/h4-7,9,11,19H,3,8,10,12-13H2,1-2H3;1H
InChIKeyFDVKHKPDWCJZBK-UHFFFAOYSA-N
XLogP3.55
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17331783
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17055849
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293182
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718789
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4722402
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
1-N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]tetrazole-1,5-diamine
CID 4727415

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17331729) is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1cccs1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is FDVKHKPDWCJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2.ClH/c1-3-24-17-11-14(6-7-16(17)25-13-15-5-4-9-26-15)12-19-8-10-27-18-20-21-22-23(18)2;/h4-7,9,11,19H,3,8,10,12-13H2,1-2H3;1H.
What are the key properties of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 442.01 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17331729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).