2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

C20H23FN4O2S — CID 56963428

IUPAC2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESCCSc1nc(N2CCNC(=O)C2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H23FN4O2S/c1-3-28-20-18(19(27)23-11-14-5-4-6-15(21)10-14)13(2)9-16(24-20)25-8-7-22-17(26)12-25/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyGAQUKEFAGDYIAF-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.51
Rot. Bonds6

About 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 56963428) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
PubChem CID56963428
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
SMILESCCSc1nc(N2CCNC(=O)C2)cc(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C20H23FN4O2S/c1-3-28-20-18(19(27)23-11-14-5-4-6-15(21)10-14)13(2)9-16(24-20)25-8-7-22-17(26)12-25/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyGAQUKEFAGDYIAF-UHFFFAOYSA-N
XLogP2.51
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-oxomorpholin-4-yl)pyridine-3-carboxamide
CID 67287229
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]-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
6-[benzyl(methyl)amino]-2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methylpyridine-3-carboxamide
CID 67286873
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-(2-methoxyethylamino)-4-methylpyridine-3-carboxamide
CID 67287165
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-[methyl(pyridin-3-yl)amino]pyridine-3-carboxamide
CID 56963341
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]-8-hydroxy-4-methylquinoline-3-carboxamide
CID 67133504
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboxamide
CID 67286792

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 56963428) is 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is CCSc1nc(N2CCNC(=O)C2)cc(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is GAQUKEFAGDYIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-3-28-20-18(19(27)23-11-14-5-4-6-15(21)10-14)13(2)9-16(24-20)25-8-7-22-17(26)12-25/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide?
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-4-methyl-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 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-(3-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 56963428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).