[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium

C19H23N6O3S+ — CID 8638256

IUPAC[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C19H22N6O3S/c1-27-17-11-14(7-8-16(17)28-13-18(20)26)12-21-9-10-29-19-22-23-24-25(19)15-5-3-2-4-6-15/h2-8,11,21H,9-10,12-13H2,1H3,(H2,20,26)/p+1
InChIKeySDTXCMLVNOMCAF-UHFFFAOYSA-O
MW415.50 g/mol
LogP0.39
Rot. Bonds11

About [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium

[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium (PubChem CID 8638256) has the molecular formula C19H23N6O3S+ and a molecular weight of 415.50 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
PubChem CID8638256
Molecular FormulaC19H23N6O3S+
Molecular Weight415.50 g/mol
Exact Mass415.15
IUPAC Name[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
SMILESCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C19H22N6O3S/c1-27-17-11-14(7-8-16(17)28-13-18(20)26)12-21-9-10-29-19-22-23-24-25(19)15-5-3-2-4-6-15/h2-8,11,21H,9-10,12-13H2,1H3,(H2,20,26)/p+1
InChIKeySDTXCMLVNOMCAF-UHFFFAOYSA-O
XLogP0.39
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium 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

(4-ethoxy-3-methoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639643
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]azanium
CID 8639631
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 44664906
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724701
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
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 [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium?
The IUPAC name of [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium (CID 8638256) is [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium is COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCC(N)=O.
What is the InChIKey of [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium?
The InChIKey is SDTXCMLVNOMCAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6O3S/c1-27-17-11-14(7-8-16(17)28-13-18(20)26)12-21-9-10-29-19-22-23-24-25(19)15-5-3-2-4-6-15/h2-8,11,21H,9-10,12-13H2,1H3,(H2,20,26)/p+1.
What are the key properties of [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium?
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium has a molecular weight of 415.50 g/mol, XLogP of 0.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium is sourced from PubChem (CID 8638256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).