1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone

C24H27N3O2S — CID 7421071

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-17-9-8-10-18(2)27(17)23(28)16-30-24-20-13-6-7-14-21(20)25-22(26-24)15-29-19-11-4-3-5-12-19/h3-7,11-14,17-18H,8-10,15-16H2,1-2H3/t17-,18+
InChIKeyYWAZTTWQCPLFGQ-HDICACEKSA-N
MW421.57 g/mol
LogP5.09
Rot. Bonds6

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 7421071) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID7421071
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-17-9-8-10-18(2)27(17)23(28)16-30-24-20-13-6-7-14-21(20)25-22(26-24)15-29-19-11-4-3-5-12-19/h3-7,11-14,17-18H,8-10,15-16H2,1-2H3/t17-,18+
InChIKeyYWAZTTWQCPLFGQ-HDICACEKSA-N
XLogP5.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone with MolForge

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421075
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163724
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3221470
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
N-(2,4-dimethylphenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
CID 43814932
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone
CID 7123557
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
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2355238
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone (CID 7421071) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nc(COc2ccccc2)nc2ccccc12.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is YWAZTTWQCPLFGQ-HDICACEKSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17-9-8-10-18(2)27(17)23(28)16-30-24-20-13-6-7-14-21(20)25-22(26-24)15-29-19-11-4-3-5-12-19/h3-7,11-14,17-18H,8-10,15-16H2,1-2H3/t17-,18+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 421.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 7421071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).