[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone

C20H20FN5O2S — CID 134279428

IUPAC[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3ncc(F)s3)CCO2)nc(C)n1
InChIInChI=1S/C20H20FN5O2S/c1-13-11-18(24-14(2)23-13)26-8-7-25(9-10-28-26)20(27)16-6-4-3-5-15(16)19-22-12-17(21)29-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLLFVYOADRPGSNY-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.25
Rot. Bonds3

About [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 134279428) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
PubChem CID134279428
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3-c3ncc(F)s3)CCO2)nc(C)n1
InChIInChI=1S/C20H20FN5O2S/c1-13-11-18(24-14(2)23-13)26-8-7-25(9-10-28-26)20(27)16-6-4-3-5-15(16)19-22-12-17(21)29-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLLFVYOADRPGSNY-UHFFFAOYSA-N
XLogP3.25
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
[(6S)-2-(2,6-dimethylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
CID 134279158
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
CID 134287065
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232
(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
CID 134279383
(2,3-dichlorophenyl)-[2-(4,6-dimethylpyrimidin-2-yl)-1,2,5-oxadiazepan-5-yl]methanone
CID 134279418
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817325
[2-(6-cyclopropylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 155084346
[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341087
[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287053
[9-(2,6-dimethylpyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 138048775

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone (CID 134279428) is [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone is Cc1cc(N2CCN(C(=O)c3ccccc3-c3ncc(F)s3)CCO2)nc(C)n1.
What is the InChIKey of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is LLFVYOADRPGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-13-11-18(24-14(2)23-13)26-8-7-25(9-10-28-26)20(27)16-6-4-3-5-15(16)19-22-12-17(21)29-19/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone?
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).