2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide

C23H23FN2O2S — CID 126629389

IUPAC2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide
SMILESCCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C23H23FN2O2S/c1-3-29-22-7-6-17(20-13-25-9-8-18(20)14-27)11-19(22)23(28)26-12-16-5-4-15(2)21(24)10-16/h4-11,13,27H,3,12,14H2,1-2H3,(H,26,28)
InChIKeyNBVOKAMEQODGQK-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.73
Rot. Bonds7

About 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide

2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide (PubChem CID 126629389) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide
PubChem CID126629389
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide
SMILESCCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C23H23FN2O2S/c1-3-29-22-7-6-17(20-13-25-9-8-18(20)14-27)11-19(22)23(28)26-12-16-5-4-15(2)21(24)10-16/h4-11,13,27H,3,12,14H2,1-2H3,(H,26,28)
InChIKeyNBVOKAMEQODGQK-UHFFFAOYSA-N
XLogP4.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide (CID 126629389) is 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide is CCSc1ccc(-c2cnccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide?
The InChIKey is NBVOKAMEQODGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-3-29-22-7-6-17(20-13-25-9-8-18(20)14-27)11-19(22)23(28)26-12-16-5-4-15(2)21(24)10-16/h4-11,13,27H,3,12,14H2,1-2H3,(H,26,28).
What are the key properties of 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide?
2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide has a molecular weight of 410.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 126629389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).