2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide

C22H28FN3O2S — CID 67288511

IUPAC2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide
SMILESCCSc1nc(N(C)CC2CCCO2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN3O2S/c1-4-29-22-20(21(27)24-13-16-7-5-8-17(23)12-16)15(2)11-19(25-22)26(3)14-18-9-6-10-28-18/h5,7-8,11-12,18H,4,6,9-10,13-14H2,1-3H3,(H,24,27)
InChIKeyMPMQUEPNSYKDBR-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.19
Rot. Bonds8

About 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide

2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide (PubChem CID 67288511) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide
PubChem CID67288511
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide
SMILESCCSc1nc(N(C)CC2CCCO2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H28FN3O2S/c1-4-29-22-20(21(27)24-13-16-7-5-8-17(23)12-16)15(2)11-19(25-22)26(3)14-18-9-6-10-28-18/h5,7-8,11-12,18H,4,6,9-10,13-14H2,1-3H3,(H,24,27)
InChIKeyMPMQUEPNSYKDBR-UHFFFAOYSA-N
XLogP4.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[benzyl(methyl)amino]-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
CID 67286873
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(pyridin-3-yl)amino]pyridine-3-carboxamide
CID 56963341
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxomorpholin-4-yl)pyridine-3-carboxamide
CID 67287229
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(4-methoxypiperidin-1-yl)-4-methylpyridine-3-carboxamide
CID 67287264
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-[(3S)-3-(hydroxymethyl)morpholin-4-yl]-4-methylpyridine-3-carboxamide
CID 56962525
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(2-methoxyethylamino)-4-methylpyridine-3-carboxamide
CID 67287165
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-8-hydroxy-4-methylquinoline-3-carboxamide
CID 67133504
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 56963428
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-hydroxy-4-methylquinoline-3-carboxamide
CID 67133503
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methoxy-6-morpholin-4-ylpyridine-3-carboxamide
CID 67287567
N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 100829706

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide (CID 67288511) is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide is CCSc1nc(N(C)CC2CCCO2)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide?
The InChIKey is MPMQUEPNSYKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-4-29-22-20(21(27)24-13-16-7-5-8-17(23)12-16)15(2)11-19(25-22)26(3)14-18-9-6-10-28-18/h5,7-8,11-12,18H,4,6,9-10,13-14H2,1-3H3,(H,24,27).
What are the key properties of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide?
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 67288511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).