benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride

C20H20ClN3O3S — CID 155586385

IUPACbenzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
SMILESCSc1cc(Oc2ccnc(NC(=O)OCc3ccccc3)c2)ccc1N.Cl
InChIInChI=1S/C20H19N3O3S.ClH/c1-27-18-11-15(7-8-17(18)21)26-16-9-10-22-19(12-16)23-20(24)25-13-14-5-3-2-4-6-14;/h2-12H,13,21H2,1H3,(H,22,23,24);1H
InChIKeyWSNXPIHOWGMVPO-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.35
Rot. Bonds6

About benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride

benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride (PubChem CID 155586385) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
PubChem CID155586385
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Namebenzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
SMILESCSc1cc(Oc2ccnc(NC(=O)OCc3ccccc3)c2)ccc1N.Cl
InChIInChI=1S/C20H19N3O3S.ClH/c1-27-18-11-15(7-8-17(18)21)26-16-9-10-22-19(12-16)23-20(24)25-13-14-5-3-2-4-6-14;/h2-12H,13,21H2,1H3,(H,22,23,24);1H
InChIKeyWSNXPIHOWGMVPO-UHFFFAOYSA-N
XLogP5.35
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
CID 155586262
[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride
CID 163210137
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate
CID 130287830
benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
benzyl N-pyrimidin-4-ylcarbamate
CID 141216727
2-amino-N-(4-naphthalen-2-yloxy-2-pyridinyl)acetamide
CID 146265187
benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid
CID 69495304
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
4-[(6-methylsulfanyl-3-pyridinyl)oxy]-2-phenylmethoxyaniline
CID 143876594
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
N-[4-(3-fluorophenoxy)-2-pyridinyl]acetamide
CID 141205782

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride (CID 155586385) is benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride is CSc1cc(Oc2ccnc(NC(=O)OCc3ccccc3)c2)ccc1N.Cl.
What is the InChIKey of benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
The InChIKey is WSNXPIHOWGMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S.ClH/c1-27-18-11-15(7-8-17(18)21)26-16-9-10-22-19(12-16)23-20(24)25-13-14-5-3-2-4-6-14;/h2-12H,13,21H2,1H3,(H,22,23,24);1H.
What are the key properties of benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride?
benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride has a molecular weight of 417.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride is sourced from PubChem (CID 155586385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).