N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane

C25H28FN3O2S — CID 162073419

IUPACN-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
SMILESC[C@H]1CN(c2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)cc2)CCO1.S
InChIInChI=1S/C25H26FN3O2.H2S/c1-18-17-29(11-12-31-18)24-9-6-20(7-10-24)21-5-8-23(27-16-21)14-25(30)28-15-19-3-2-4-22(26)13-19;/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H,28,30);1H2/t18-;/m0./s1
InChIKeyZBJVGUOSWTZAHB-FERBBOLQSA-N
MW453.58 g/mol
LogP4.08
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane

N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane (PubChem CID 162073419) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
PubChem CID162073419
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
SMILESC[C@H]1CN(c2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)cc2)CCO1.S
InChIInChI=1S/C25H26FN3O2.H2S/c1-18-17-29(11-12-31-18)24-9-6-20(7-10-24)21-5-8-23(27-16-21)14-25(30)28-15-19-3-2-4-22(26)13-19;/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H,28,30);1H2/t18-;/m0./s1
InChIKeyZBJVGUOSWTZAHB-FERBBOLQSA-N
XLogP4.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
N-[(3-fluorophenyl)methyl]-3-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]prop-1-en-2-amine
CID 155017064
2-[5-(2-fluoro-4-morpholin-4-ylphenyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58450470
N-[(3-fluorophenyl)methyl]-2-[5-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]acetamide
CID 59000643
2-(3-fluorophenyl)-N-[(4-phenylmorpholin-2-yl)methyl]acetamide
CID 110710034
N'-[(3-fluorophenyl)methyl]-2-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]ethanimidamide
CID 163654740
N-[(2-ethoxyphenyl)methyl]-2-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]acetamide
CID 24944845
2-(5-cyclohexa-1,5-dien-1-yl-2-pyridinyl)-N-[(3-fluorophenyl)methyl]acetamide;ethane;molecular hydrogen
CID 145496467
N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide
CID 123549551
2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 59000696
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-phenylacetamide
CID 110637265
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide
CID 159739530

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane (CID 162073419) is N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane is C[C@H]1CN(c2ccc(-c3ccc(CC(=O)NCc4cccc(F)c4)nc3)cc2)CCO1.S.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane?
The InChIKey is ZBJVGUOSWTZAHB-FERBBOLQSA-N. The full InChI is InChI=1S/C25H26FN3O2.H2S/c1-18-17-29(11-12-31-18)24-9-6-20(7-10-24)21-5-8-23(27-16-21)14-25(30)28-15-19-3-2-4-22(26)13-19;/h2-10,13,16,18H,11-12,14-15,17H2,1H3,(H,28,30);1H2/t18-;/m0./s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane?
N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane has a molecular weight of 453.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane is sourced from PubChem (CID 162073419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).