3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C23H23F2N3O2S — CID 41124096

IUPAC3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)C1
InChIInChI=1S/C23H23F2N3O2S/c1-14-9-15(2)12-27(11-14)21(29)13-31-23-26-19-6-4-3-5-17(19)22(30)28(23)20-8-7-16(24)10-18(20)25/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+
InChIKeyHLGNTPWRYZIDKD-GASCZTMLSA-N
MW443.52 g/mol
LogP4.26
Rot. Bonds4

About 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 41124096) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID41124096
Molecular FormulaC23H23F2N3O2S
Molecular Weight443.52 g/mol
Exact Mass443.15
IUPAC Name3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)C1
InChIInChI=1S/C23H23F2N3O2S/c1-14-9-15(2)12-27(11-14)21(29)13-31-23-26-19-6-4-3-5-17(19)22(30)28(23)20-8-7-16(24)10-18(20)25/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+
InChIKeyHLGNTPWRYZIDKD-GASCZTMLSA-N
XLogP4.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532203
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
CID 5000061
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 41124096) is 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is HLGNTPWRYZIDKD-GASCZTMLSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c1-14-9-15(2)12-27(11-14)21(29)13-31-23-26-19-6-4-3-5-17(19)22(30)28(23)20-8-7-16(24)10-18(20)25/h3-8,10,14-15H,9,11-13H2,1-2H3/t14-,15+.
What are the key properties of 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 443.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 41124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).