5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one

C19H19F2N3O2S — CID 22130433

IUPAC5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one
SMILESCC(C)c1nc(CO)n(Cc2ccc(=O)[nH]c2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2N3O2S/c1-11(2)18-19(27-15-6-13(20)5-14(21)7-15)24(16(10-25)23-18)9-12-3-4-17(26)22-8-12/h3-8,11,25H,9-10H2,1-2H3,(H,22,26)
InChIKeyBZTOOIZRKRUUNP-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.66
Rot. Bonds6

About 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one

5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 22130433) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one
PubChem CID22130433
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one
SMILESCC(C)c1nc(CO)n(Cc2ccc(=O)[nH]c2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2N3O2S/c1-11(2)18-19(27-15-6-13(20)5-14(21)7-15)24(16(10-25)23-18)9-12-3-4-17(26)22-8-12/h3-8,11,25H,9-10H2,1-2H3,(H,22,26)
InChIKeyBZTOOIZRKRUUNP-UHFFFAOYSA-N
XLogP3.66
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one (CID 22130433) is 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one is CC(C)c1nc(CO)n(Cc2ccc(=O)[nH]c2)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is BZTOOIZRKRUUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-11(2)18-19(27-15-6-13(20)5-14(21)7-15)24(16(10-25)23-18)9-12-3-4-17(26)22-8-12/h3-8,11,25H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one?
5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 391.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 22130433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).