2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide

C21H26FN3O2S — CID 67286792

IUPAC2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@H]2C)cc(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2S/c1-4-28-21-19(20(26)23-12-16-5-7-17(22)8-6-16)14(2)11-18(24-21)25-9-10-27-13-15(25)3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyRFSQTRIVWAKFAV-OAHLLOKOSA-N
MW403.52 g/mol
LogP3.80
Rot. Bonds6

About 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide

2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide (PubChem CID 67286792) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
PubChem CID67286792
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@H]2C)cc(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2S/c1-4-28-21-19(20(26)23-12-16-5-7-17(22)8-6-16)14(2)11-18(24-21)25-9-10-27-13-15(25)3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyRFSQTRIVWAKFAV-OAHLLOKOSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide (CID 67286792) is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide is CCSc1nc(N2CCOC[C@H]2C)cc(C)c1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide?
The InChIKey is RFSQTRIVWAKFAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-4-28-21-19(20(26)23-12-16-5-7-17(22)8-6-16)14(2)11-18(24-21)25-9-10-27-13-15(25)3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide?
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67286792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).