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

C22H28FN3O3S — CID 56962447

IUPAC2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@@H]2COC)cc(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3S/c1-4-30-22-20(21(27)24-12-16-5-7-17(23)8-6-16)15(2)11-19(25-22)26-9-10-29-14-18(26)13-28-3/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMLQNTMHFWOGVNY-SFHVURJKSA-N
MW433.55 g/mol
LogP3.42
Rot. Bonds8

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

2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide (PubChem CID 56962447) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
PubChem CID56962447
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
SMILESCCSc1nc(N2CCOC[C@@H]2COC)cc(C)c1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O3S/c1-4-30-22-20(21(27)24-12-16-5-7-17(23)8-6-16)15(2)11-19(25-22)26-9-10-29-14-18(26)13-28-3/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMLQNTMHFWOGVNY-SFHVURJKSA-N
XLogP3.42
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide (CID 56962447) is 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide is CCSc1nc(N2CCOC[C@@H]2COC)cc(C)c1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
The InChIKey is MLQNTMHFWOGVNY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-4-30-22-20(21(27)24-12-16-5-7-17(23)8-6-16)15(2)11-19(25-22)26-9-10-29-14-18(26)13-28-3/h5-8,11,18H,4,9-10,12-14H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide?
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-(methoxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 56962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).