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

C20H24ClN3O2S — CID 2488009

IUPAC6-chloro-2-[2-[(2R,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)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H24ClN3O2S/c1-4-10-23-19(26)16-11-15(21)8-9-17(16)22-20(23)27-12-18(25)24-13(2)6-5-7-14(24)3/h4,8-9,11,13-14H,1,5-7,10,12H2,2-3H3/t13-,14-/m1/s1
InChIKeyWEKYZGAUXSOZQZ-ZIAGYGMSSA-N
MW405.95 g/mol
LogP4.12
Rot. Bonds5

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

6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 2488009) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID2488009
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name6-chloro-2-[2-[(2R,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)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H24ClN3O2S/c1-4-10-23-19(26)16-11-15(21)8-9-17(16)22-20(23)27-12-18(25)24-13(2)6-5-7-14(24)3/h4,8-9,11,13-14H,1,5-7,10,12H2,2-3H3/t13-,14-/m1/s1
InChIKeyWEKYZGAUXSOZQZ-ZIAGYGMSSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4819101
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4819183
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
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7691747
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2487668

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 2488009) is 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[2-[(2R,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)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is WEKYZGAUXSOZQZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-4-10-23-19(26)16-11-15(21)8-9-17(16)22-20(23)27-12-18(25)24-13(2)6-5-7-14(24)3/h4,8-9,11,13-14H,1,5-7,10,12H2,2-3H3/t13-,14-/m1/s1.
What are the key properties of 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 405.95 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 2488009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).