1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone

C17H21N3OS — CID 2403911

IUPAC1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C17H21N3OS/c1-2-13-7-5-6-10-20(13)16(21)11-22-17-14-8-3-4-9-15(14)18-12-19-17/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3/t13-/m0/s1
InChIKeyDUIFENAIIDYVTL-ZDUSSCGKSA-N
MW315.44 g/mol
LogP3.51
Rot. Bonds4

About 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone

1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 2403911) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID2403911
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C17H21N3OS/c1-2-13-7-5-6-10-20(13)16(21)11-22-17-14-8-3-4-9-15(14)18-12-19-17/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3/t13-/m0/s1
InChIKeyDUIFENAIIDYVTL-ZDUSSCGKSA-N
XLogP3.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-(2-ethylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761223
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2054014
1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915631
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 1432571
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869154

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone (CID 2403911) is 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone is CC[C@H]1CCCCN1C(=O)CSc1ncnc2ccccc12.
What is the InChIKey of 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is DUIFENAIIDYVTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-13-7-5-6-10-20(13)16(21)11-22-17-14-8-3-4-9-15(14)18-12-19-17/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 2403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).