N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide

C19H21FN2O2S — CID 155298425

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide
SMILESCC(=O)C(CC(=O)NCc1ccc(C)c(F)c1)Sc1ncccc1C
InChIInChI=1S/C19H21FN2O2S/c1-12-6-7-15(9-16(12)20)11-22-18(24)10-17(14(3)23)25-19-13(2)5-4-8-21-19/h4-9,17H,10-11H2,1-3H3,(H,22,24)
InChIKeyNYVUVYZOCWKIRI-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.59
Rot. Bonds7

About N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide

N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide (PubChem CID 155298425) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide
PubChem CID155298425
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide
SMILESCC(=O)C(CC(=O)NCc1ccc(C)c(F)c1)Sc1ncccc1C
InChIInChI=1S/C19H21FN2O2S/c1-12-6-7-15(9-16(12)20)11-22-18(24)10-17(14(3)23)25-19-13(2)5-4-8-21-19/h4-9,17H,10-11H2,1-3H3,(H,22,24)
InChIKeyNYVUVYZOCWKIRI-UHFFFAOYSA-N
XLogP3.59
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide (CID 155298425) is N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide is CC(=O)C(CC(=O)NCc1ccc(C)c(F)c1)Sc1ncccc1C.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide?
The InChIKey is NYVUVYZOCWKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-12-6-7-15(9-16(12)20)11-22-18(24)10-17(14(3)23)25-19-13(2)5-4-8-21-19/h4-9,17H,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide?
N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide has a molecular weight of 360.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide is sourced from PubChem (CID 155298425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).