1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C16H16FN3OS — CID 124749524

IUPAC1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3OS/c1-11-6-8-18-16(19-11)22-10-15(21)20-9-7-14(20)12-2-4-13(17)5-3-12/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyASGOAPMJYDKOQX-AWEZNQCLSA-N
MW317.39 g/mol
LogP2.99
Rot. Bonds4

About 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 124749524) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID124749524
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3OS/c1-11-6-8-18-16(19-11)22-10-15(21)20-9-7-14(20)12-2-4-13(17)5-3-12/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1
InChIKeyASGOAPMJYDKOQX-AWEZNQCLSA-N
XLogP2.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylsulfanyl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 135105038
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
1-[(2R)-2-(4-fluorophenyl)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96578697
8-methyl-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 118773848
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 131938463
1-methoxy-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-one
CID 107508326
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 134040170
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
1-[2-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 97128985
(7-fluoro-2-methylquinolin-4-yl)-[2-(4-fluorophenyl)azetidin-1-yl]methanone
CID 70738729
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 124749524) is 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CC[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is ASGOAPMJYDKOQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-11-6-8-18-16(19-11)22-10-15(21)20-9-7-14(20)12-2-4-13(17)5-3-12/h2-6,8,14H,7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 317.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 124749524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).