2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

C20H27N3O3S — CID 7455931

IUPAC2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H27N3O3S/c1-14-10-15(2)12-22(11-14)18(24)13-27-20-21-17-7-5-4-6-16(17)19(25)23(20)8-9-26-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyWTDCXNYANTUDMF-GJZGRUSLSA-N
MW389.52 g/mol
LogP2.64
Rot. Bonds6

About 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 7455931) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID7455931
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H27N3O3S/c1-14-10-15(2)12-22(11-14)18(24)13-27-20-21-17-7-5-4-6-16(17)19(25)23(20)8-9-26-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyWTDCXNYANTUDMF-GJZGRUSLSA-N
XLogP2.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one with MolForge

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Related Compounds

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-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
3-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8840904
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
N-(1-adamantylmethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4881545
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7856953
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-(3-methoxypropyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 5199801
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 7455931) is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is WTDCXNYANTUDMF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-10-15(2)12-22(11-14)18(24)13-27-20-21-17-7-5-4-6-16(17)19(25)23(20)8-9-26-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 389.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 7455931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).