2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

C20H27N3O2S — CID 9360878

IUPAC2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCC[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H27N3O2S/c1-14(2)11-23-19(25)16-8-4-5-9-17(16)21-20(23)26-13-18(24)22-10-6-7-15(3)12-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyYTGGVOUMOHSZEK-HNNXBMFYSA-N
MW373.52 g/mol
LogP3.40
Rot. Bonds5

About 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 9360878) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID9360878
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCC[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H27N3O2S/c1-14(2)11-23-19(25)16-8-4-5-9-17(16)21-20(23)26-13-18(24)22-10-6-7-15(3)12-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyYTGGVOUMOHSZEK-HNNXBMFYSA-N
XLogP3.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7691733
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
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
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071443
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 9360878) is 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCC(=O)N2CCC[C@H](C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is YTGGVOUMOHSZEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14(2)11-23-19(25)16-8-4-5-9-17(16)21-20(23)26-13-18(24)22-10-6-7-15(3)12-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 373.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 9360878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).