2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide

C21H26FN3O3S — CID 56962525

IUPAC2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@@H]2CO)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3S/c1-3-29-21-19(20(27)23-11-15-5-4-6-16(22)10-15)14(2)9-18(24-21)25-7-8-28-13-17(25)12-26/h4-6,9-10,17,26H,3,7-8,11-13H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyANELAIABEZRVBM-KRWDZBQOSA-N
MW419.52 g/mol
LogP2.77
Rot. Bonds7

About 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide

2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide (PubChem CID 56962525) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
PubChem CID56962525
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@@H]2CO)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3S/c1-3-29-21-19(20(27)23-11-15-5-4-6-16(22)10-15)14(2)9-18(24-21)25-7-8-28-13-17(25)12-26/h4-6,9-10,17,26H,3,7-8,11-13H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyANELAIABEZRVBM-KRWDZBQOSA-N
XLogP2.77
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxomorpholin-4-yl)pyridine-3-carboxamide
CID 67287229
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
CID 67286792
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(4-methoxypiperidin-1-yl)-4-methylpyridine-3-carboxamide
CID 67287264
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 56963428
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methoxy-6-morpholin-4-ylpyridine-3-carboxamide
CID 67287567
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide
CID 67288511
2-ethylsulfanyl-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67286799
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(2-methoxyethylamino)-4-methylpyridine-3-carboxamide
CID 67287165
6-[benzyl(methyl)amino]-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
CID 67286873
N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67286889

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide (CID 56962525) is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide is CCSc1nc(N2CCOC[C@@H]2CO)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is ANELAIABEZRVBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-3-29-21-19(20(27)23-11-15-5-4-6-16(22)10-15)14(2)9-18(24-21)25-7-8-28-13-17(25)12-26/h4-6,9-10,17,26H,3,7-8,11-13H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 56962525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).