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

C20H26ClN3O2S — CID 7691733

IUPAC6-chloro-2-[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)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O2S/c1-13(2)10-24-19(26)16-9-15(21)6-7-17(16)22-20(24)27-12-18(25)23-8-4-5-14(3)11-23/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOYYBNKHDBTVKNI-AWEZNQCLSA-N
MW407.97 g/mol
LogP4.06
Rot. Bonds5

About 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 7691733) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID7691733
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name6-chloro-2-[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)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H26ClN3O2S/c1-13(2)10-24-19(26)16-9-15(21)6-7-17(16)22-20(24)27-12-18(25)23-8-4-5-14(3)11-23/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyOYYBNKHDBTVKNI-AWEZNQCLSA-N
XLogP4.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Related Compounds

6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
6-chloro-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 16510083
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclohexylcarbamoyl)acetamide
CID 16510001
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7630617
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 7691733) is 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-chloro-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)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is OYYBNKHDBTVKNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-13(2)10-24-19(26)16-9-15(21)6-7-17(16)22-20(24)27-12-18(25)23-8-4-5-14(3)11-23/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 407.97 g/mol, XLogP of 4.06, 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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 7691733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).