2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

C28H27FN4O4S2 — CID 23936110

IUPAC2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C28H27FN4O4S2/c1-19-9-14-24(25(17-19)39(36,37)32-15-5-2-6-16-32)30-26(34)18-38-28-31-23-8-4-3-7-22(23)27(35)33(28)21-12-10-20(29)11-13-21/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,30,34)
InChIKeyRNKVPFUIBXZIJL-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.74
Rot. Bonds7

About 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 23936110) has the molecular formula C28H27FN4O4S2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID23936110
Molecular FormulaC28H27FN4O4S2
Molecular Weight566.68 g/mol
Exact Mass566.15
IUPAC Name2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C28H27FN4O4S2/c1-19-9-14-24(25(17-19)39(36,37)32-15-5-2-6-16-32)30-26(34)18-38-28-31-23-8-4-3-7-22(23)27(35)33(28)21-12-10-20(29)11-13-21/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,30,34)
InChIKeyRNKVPFUIBXZIJL-UHFFFAOYSA-N
XLogP4.74
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23932140
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 135813516
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 23931652
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide (CID 23936110) is 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is RNKVPFUIBXZIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S2/c1-19-9-14-24(25(17-19)39(36,37)32-15-5-2-6-16-32)30-26(34)18-38-28-31-23-8-4-3-7-22(23)27(35)33(28)21-12-10-20(29)11-13-21/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,30,34).
What are the key properties of 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide?
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 566.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 23936110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).