N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C18H22Cl2FN3O2S — CID 119941600

IUPACN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C18H20FN3O2S.2ClH/c19-16-8-13(3-4-17(16)24-15-2-1-5-20-11-15)10-22-18(23)9-14-12-25-7-6-21-14;;/h1-5,8,11,14,21H,6-7,9-10,12H2,(H,22,23);2*1H
InChIKeyOEBNDIPHDJFSOO-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.57
Rot. Bonds6

About N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119941600) has the molecular formula C18H22Cl2FN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119941600
Molecular FormulaC18H22Cl2FN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.08
IUPAC NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C18H20FN3O2S.2ClH/c19-16-8-13(3-4-17(16)24-15-2-1-5-20-11-15)10-22-18(23)9-14-12-25-7-6-21-14;;/h1-5,8,11,14,21H,6-7,9-10,12H2,(H,22,23);2*1H
InChIKeyOEBNDIPHDJFSOO-UHFFFAOYSA-N
XLogP3.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119864556
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938762
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119864547
N-[[4-(phenoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936591
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936443
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
N-[(4-pyrazol-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936845
2-thiomorpholin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119935770
N-(pyridin-3-ylmethyl)-2-[(2-thiomorpholin-3-ylacetyl)amino]benzamide;dihydrochloride
CID 119941733
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938758

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119941600) is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NCc1ccc(Oc2cccnc2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is OEBNDIPHDJFSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.2ClH/c19-16-8-13(3-4-17(16)24-15-2-1-5-20-11-15)10-22-18(23)9-14-12-25-7-6-21-14;;/h1-5,8,11,14,21H,6-7,9-10,12H2,(H,22,23);2*1H.
What are the key properties of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 434.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119941600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).