3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C23H24ClN3O2S — CID 41321487

IUPAC3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O2S/c1-15-7-5-8-16(2)26(15)21(28)14-30-23-25-20-12-4-3-11-19(20)22(29)27(23)18-10-6-9-17(24)13-18/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16-/m0/s1
InChIKeyDVQUZPUYDAEWIF-HOTGVXAUSA-N
MW441.98 g/mol
LogP4.92
Rot. Bonds4

About 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 41321487) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID41321487
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O2S/c1-15-7-5-8-16(2)26(15)21(28)14-30-23-25-20-12-4-3-11-19(20)22(29)27(23)18-10-6-9-17(24)13-18/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16-/m0/s1
InChIKeyDVQUZPUYDAEWIF-HOTGVXAUSA-N
XLogP4.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3-chlorophenyl)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 25387920
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
3-(3-chlorophenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7191427
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
3-(3-chlorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2081724
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 41321487) is 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is DVQUZPUYDAEWIF-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-15-7-5-8-16(2)26(15)21(28)14-30-23-25-20-12-4-3-11-19(20)22(29)27(23)18-10-6-9-17(24)13-18/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 441.98 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 41321487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).