2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

C20H25N3O2S — CID 2680340

IUPAC2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O2S/c1-4-12-22-19(25)16-10-5-6-11-17(16)21-20(22)26-13-18(24)23-14(2)8-7-9-15(23)3/h4-6,10-11,14-15H,1,7-9,12-13H2,2-3H3/t14-,15+
InChIKeyQOCLBZXDZQTQIV-GASCZTMLSA-N
MW371.51 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 2680340) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID2680340
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O2S/c1-4-12-22-19(25)16-10-5-6-11-17(16)21-20(22)26-13-18(24)23-14(2)8-7-9-15(23)3/h4-6,10-11,14-15H,1,7-9,12-13H2,2-3H3/t14-,15+
InChIKeyQOCLBZXDZQTQIV-GASCZTMLSA-N
XLogP3.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one with MolForge

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Related Compounds

2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487
3-(3-chlorophenyl)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 25387920
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2488382
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 2680340) is 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is QOCLBZXDZQTQIV-GASCZTMLSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-4-12-22-19(25)16-10-5-6-11-17(16)21-20(22)26-13-18(24)23-14(2)8-7-9-15(23)3/h4-6,10-11,14-15H,1,7-9,12-13H2,2-3H3/t14-,15+.
What are the key properties of 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 371.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 2680340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).