3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C23H25N3O2S — CID 2085188

IUPAC3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-10-12-18(13-11-16)26-22(28)19-8-3-4-9-20(19)24-23(26)29-15-21(27)25-14-6-5-7-17(25)2/h3-4,8-13,17H,5-7,14-15H2,1-2H3/t17-/m1/s1
InChIKeyPTHQODQNXVPLSX-QGZVFWFLSA-N
MW407.54 g/mol
LogP4.19
Rot. Bonds4

About 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2085188) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2085188
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O2S/c1-16-10-12-18(13-11-16)26-22(28)19-8-3-4-9-20(19)24-23(26)29-15-21(27)25-14-6-5-7-17(25)2/h3-4,8-13,17H,5-7,14-15H2,1-2H3/t17-/m1/s1
InChIKeyPTHQODQNXVPLSX-QGZVFWFLSA-N
XLogP4.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylpyrido[2,3-d]pyrimidin-4-one
CID 17441672
2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8898376
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374163
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7224396
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 2085188) is 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is PTHQODQNXVPLSX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-10-12-18(13-11-16)26-22(28)19-8-3-4-9-20(19)24-23(26)29-15-21(27)25-14-6-5-7-17(25)2/h3-4,8-13,17H,5-7,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 407.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2085188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).