N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide

C25H26FN3O2S — CID 135170048

IUPACN-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H26FN3O2S/c1-2-32-22-10-3-18(4-11-22)15-28-25(30)20-7-12-24(27-16-20)29-13-14-31-17-23(29)19-5-8-21(26)9-6-19/h3-12,16,23H,2,13-15,17H2,1H3,(H,28,30)
InChIKeyFLUSZYJXTGYMOJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.84
Rot. Bonds7

About N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide (PubChem CID 135170048) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide
PubChem CID135170048
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H26FN3O2S/c1-2-32-22-10-3-18(4-11-22)15-28-25(30)20-7-12-24(27-16-20)29-13-14-31-17-23(29)19-5-8-21(26)9-6-19/h3-12,16,23H,2,13-15,17H2,1H3,(H,28,30)
InChIKeyFLUSZYJXTGYMOJ-UHFFFAOYSA-N
XLogP4.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide (CID 135170048) is N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(F)cc3)nc2)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide?
The InChIKey is FLUSZYJXTGYMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-2-32-22-10-3-18(4-11-22)15-28-25(30)20-7-12-24(27-16-20)29-13-14-31-17-23(29)19-5-8-21(26)9-6-19/h3-12,16,23H,2,13-15,17H2,1H3,(H,28,30).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135170048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).