2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

C21H26FN3O2S — CID 71720495

IUPAC2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cc(C)cc(F)c1
InChIInChI=1S/C21H26FN3O2S/c1-4-28-21-19(15(3)11-18(24-21)25-5-7-27-8-6-25)20(26)23-13-16-9-14(2)10-17(22)12-16/h9-12H,4-8,13H2,1-3H3,(H,23,26)
InChIKeyDTJOEOPOJPJBBH-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.72
Rot. Bonds6

About 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide

2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 71720495) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID71720495
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cc(C)cc(F)c1
InChIInChI=1S/C21H26FN3O2S/c1-4-28-21-19(15(3)11-18(24-21)25-5-7-27-8-6-25)20(26)23-13-16-9-14(2)10-17(22)12-16/h9-12H,4-8,13H2,1-3H3,(H,23,26)
InChIKeyDTJOEOPOJPJBBH-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide (CID 71720495) is 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is CCSc1nc(N2CCOCC2)cc(C)c1C(=O)NCc1cc(C)cc(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is DTJOEOPOJPJBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-4-28-21-19(15(3)11-18(24-21)25-5-7-27-8-6-25)20(26)23-13-16-9-14(2)10-17(22)12-16/h9-12H,4-8,13H2,1-3H3,(H,23,26).
What are the key properties of 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide?
2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-fluoro-5-methylphenyl)methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 71720495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).